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

• ChemBase编号: 854700
• 分子式: C28H33N3O
• 平均质量: 427.58112
• 单一同位素质量: 427.26236269
• SMILES: N(C(=O)c1cc(ccc1)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H33N3O/c1-22-7-5-11-26(17-22)28(32)31(20-25-9-6-14-29-18-25)19-24-12-15-30(16-13-24)21-27-10-4-3-8-23(27)2/h3-11,14,17-18,24H,12-13,15-16,19-21H2,1-2H3
• InChIKey: VUJNMCWFMKHBSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.652044
• LogD (pH = 7.4): 3.2075517
• Log P: 5.016762
• 摩尔折射率: 132.3496 cm^3
• 极化性: 50.548885 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7