3-(dimethylamino)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide

• ChemBase编号: 819401
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N(C(=O)c1cc(N(C)C)ccc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cccc(c1)N(C)C)CC(C)C
• InChI: InChI=1S/C27H39N3O2/c1-21(2)18-30(27(31)23-10-8-11-25(17-23)28(3)4)19-22-13-15-29(16-14-22)20-24-9-6-7-12-26(24)32-5/h6-12,17,21-22H,13-16,18-20H2,1-5H3
• InChIKey: AIZKKHRXLGCMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-(dimethylamino)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• 别名: 3-(dimethylamino)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8767903
• LogD (pH = 7.4): 3.6487482
• Log P: 4.677794
• 摩尔折射率: 134.4475 cm^3
• 极化性: 51.165127 Å^3
• 极化表面积: 36.02 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: 4.92
• LOG S: -4.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6