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

• ChemBase编号: 433821
• 分子式: C29H35N3O
• 平均质量: 441.6077
• 单一同位素质量: 441.27801276
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C29H35N3O/c1-23-7-5-9-26(17-23)18-29(33)32(21-27-10-6-14-30-19-27)20-25-12-15-31(16-13-25)22-28-11-4-3-8-24(28)2/h3-11,14,17,19,25H,12-13,15-16,18,20-22H2,1-2H3
• InChIKey: KWXUPGNGMLJUBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6321987
• LogD (pH = 7.4): 3.1877167
• Log P: 4.9969273
• 摩尔折射率: 136.401 cm^3
• 极化性: 52.61872 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8