N-(2,2-dimethyloxan-4-yl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 781124
• 分子式: C32H39N3O4
• 平均质量: 529.66976
• 单一同位素质量: 529.29405674
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C32H39N3O4/c1-31(2)21-26(17-20-39-31)33-29(36)28-14-13-27(34-30(28)37)22-35-18-15-25(16-19-35)32(38,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,25-26,38H,15-22H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: ODVKBTOPSJGISE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.169463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.60778266
• LogD (pH = 7.4): 2.250688
• Log P: 2.6155083
• 摩尔折射率: 154.9889 cm^3
• 极化性: 59.331116 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 2.04
• LOG S: -7.22
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 7