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

• ChemBase编号: 522224
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: N(C(=O)C1CC=CCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCC=CC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H35N3O/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/h2-3,5-9,12,15,18,23,25H,4,10-11,13-14,16-17,19-21H2,1H3
• InChIKey: HQECQJUQAGHHNP-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)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0360163
• LogD (pH = 7.4): 2.591536
• Log P: 4.4007463
• 摩尔折射率: 128.9567 cm^3
• 极化性: 49.48156 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: 3.93
• LOG S: -3.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7