N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 455096
• 分子式: C33H33N3O5
• 平均质量: 551.63222
• 单一同位素质量: 551.24202117
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H33N3O5/c37-31(34-20-23-11-14-29-30(19-23)41-22-40-29)28-13-12-27(35-32(28)38)21-36-17-15-26(16-18-36)33(39,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,19,26,39H,15-18,20-22H2,(H,34,37)(H,35,38)
• InChIKey: KHDNDUDHKLWDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-({4-[hydroxy(diphenyl)methyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.84
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3
• Log P: 2.9

JChem

• 摩尔折射率: 157.8359 cm^3
• 极化性: 60.370724 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 10.169438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2971517
• LogD (pH = 7.4): 2.9400568
• Log P: 3.304877