N-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 632292
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: CN(Cc1ccc(cc1)NC(=O)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H35N3O/c1-20-7-4-5-9-24(20)14-16-28-15-6-8-23(19-28)18-27(3)17-22-10-12-25(13-11-22)26-21(2)29/h4-5,7,9-13,23H,6,8,14-19H2,1-3H3,(H,26,29)
• InChIKey: RKSDVDMDUOHFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5104107
• LogD (pH = 7.4): 1.036079
• Log P: 4.2078724
• 摩尔折射率: 124.0428 cm^3
• 极化性: 47.275547 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.05
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8