N-[(4-chlorophenyl)(phenyl)methyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 624573
• 分子式: C32H29ClF3N3O3
• 平均质量: 596.0391696
• 单一同位素质量: 595.18495414
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H29ClF3N3O3/c33-25-11-9-22(10-12-25)28(21-5-2-1-3-6-21)38-30(41)27-14-13-26(37-29(27)40)20-39-17-15-31(42,16-18-39)23-7-4-8-24(19-23)32(34,35)36/h1-14,19,28,42H,15-18,20H2,(H,37,40)(H,38,41)
• InChIKey: ZVVMATJCZMMIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9568243
• LogD (pH = 7.4): 4.5447125
• Log P: 4.8416557
• 摩尔折射率: 157.8285 cm^3
• 极化性: 58.91805 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.44
• LOG S: -9.43
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 7