N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 850539
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: C12(C(C(=O)N(Cc3cnccc3)CC3CCN(Cc4c(C)cccc4)CC3)C1)CC2
• Canonical SMILES: O=C(C1CC21CC2)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O/c1-20-5-2-3-7-23(20)19-28-13-8-21(9-14-28)17-29(18-22-6-4-12-27-16-22)25(30)24-15-26(24)10-11-26/h2-7,12,16,21,24H,8-11,13-15,17-19H2,1H3
• InChIKey: KHUKTMWZYIKXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18757315
• LogD (pH = 7.4): 1.7430922
• Log P: 3.5523024
• 摩尔折射率: 121.2586 cm^3
• 极化性: 47.13604 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7