N-(4-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 546055
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2ccc(NC(=O)C)cc2)CC(C)C)CC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1ccc(cc1)NC(=O)C)CC(C)C
• InChI: InChI=1S/C27H39N3O2/c1-21(2)17-30(18-23-9-11-26(12-10-23)28-22(3)31)19-24-13-15-29(16-14-24)20-25-7-5-6-8-27(25)32-4/h5-12,21,24H,13-20H2,1-4H3,(H,28,31)
• InChIKey: YTSLJPXCQKVTAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0211678
• LogD (pH = 7.4): 0.21494137
• Log P: 4.450865
• 摩尔折射率: 134.5528 cm^3
• 极化性: 51.768574 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -3.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8