6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 419270
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)Cc1ccccc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C29H33N3O2/c33-28-26(29(34)31-27-12-6-10-23-9-4-5-11-25(23)27)14-13-24(30-28)20-32-17-15-22(16-18-32)19-21-7-2-1-3-8-21/h1-5,7-9,11,13-14,22,27H,6,10,12,15-20H2,(H,30,33)(H,31,34)
• InChIKey: SYROCASWWADRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-[(4-benzyl-1-piperidinyl)methyl]-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8300654
• LogD (pH = 7.4): 3.5946016
• Log P: 4.3137717
• 摩尔折射率: 138.1091 cm^3
• 极化性: 52.36489 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -6.87
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6