N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 687268
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H37N3O/c1-22-8-5-6-12-26(22)21-29-16-13-23(14-17-29)19-30(20-24-9-7-15-28-18-24)27(31)25-10-3-2-4-11-25/h5-9,12,15,18,23,25H,2-4,10-11,13-14,16-17,19-21H2,1H3
• InChIKey: YJDRXEQQDCBYLB-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)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3979379
• LogD (pH = 7.4): 2.9534578
• Log P: 4.762668
• 摩尔折射率: 127.8401 cm^3
• 极化性: 49.717674 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: 4.41
• LOG S: -4.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7