N-cyclohexyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 591610
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(c1cc2c(nc1)CCCC2)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H27N3O/c26-22(18-14-17-8-4-5-12-21(17)24-15-18)25(20-10-2-1-3-11-20)16-19-9-6-7-13-23-19/h6-7,9,13-15,20H,1-5,8,10-12,16H2
• InChIKey: VWBFLIBEGYXBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7071793
• LogD (pH = 7.4): 3.7664888
• Log P: 3.7672791
• 摩尔折射率: 102.779 cm^3
• 极化性: 39.603065 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.3
• LOG S: -3.27
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4