N-[3-(3-chlorophenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 860680
• 分子式: C26H29ClN4O
• 平均质量: 448.98766
• 单一同位素质量: 448.20298925
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN4O/c1-2-5-25-28-16-19(17-29-25)18-31-12-10-20(11-13-31)26(32)30-24-9-4-7-22(15-24)21-6-3-8-23(27)14-21/h3-4,6-9,14-17,20H,2,5,10-13,18H2,1H3,(H,30,32)
• InChIKey: SATDPIFZUWIXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0973127
• LogD (pH = 7.4): 4.8202896
• Log P: 5.325213
• 摩尔折射率: 131.7175 cm^3
• 极化性: 51.288486 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.61
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5