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

• ChemBase编号: 652617
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2ccc(NC(=O)C)cc2)CC)CC1
• Canonical SMILES: CCN(Cc1ccc(cc1)NC(=O)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H37N3O/c1-4-28(19-23-9-11-26(12-10-23)27-22(3)30)20-24-13-16-29(17-14-24)18-15-25-8-6-5-7-21(25)2/h5-12,24H,4,13-20H2,1-3H3,(H,27,30)
• InChIKey: PJKUYEGOCNYVOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1789057
• LogD (pH = 7.4): 0.24735707
• Log P: 4.5231233
• 摩尔折射率: 128.8902 cm^3
• 极化性: 49.121742 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.58
• LOG S: -4.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8