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

• ChemBase编号: 518414
• 分子式: C29H35N3O
• 平均质量: 441.6077
• 单一同位素质量: 441.27801276
• SMILES: N(C(=O)CCc1ccccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCc1ccccc1
• InChI: InChI=1S/C29H35N3O/c1-24-8-5-6-12-28(24)23-31-18-15-26(16-19-31)21-32(22-27-11-7-17-30-20-27)29(33)14-13-25-9-3-2-4-10-25/h2-12,17,20,26H,13-16,18-19,21-23H2,1H3
• InChIKey: DOVXBODQZPRLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-phenyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5633458
• LogD (pH = 7.4): 3.118864
• Log P: 4.9280744
• 摩尔折射率: 135.9608 cm^3
• 极化性: 52.700058 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9