N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 501568
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C22H26ClN3O2/c23-17-9-7-15(8-10-17)13-26-11-3-5-18(14-26)24-21(27)19-12-16-4-1-2-6-20(16)25-22(19)28/h7-10,12,18H,1-6,11,13-14H2,(H,24,27)(H,25,28)
• InChIKey: VUDWWCFWGBJYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.964355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0211592
• LogD (pH = 7.4): 2.5450459
• Log P: 2.7823644
• 摩尔折射率: 112.9101 cm^3
• 极化性: 42.929703 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4