N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 440958
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C)Cc1cccnc1
• InChI: InChI=1S/C24H33ClN4O/c1-27(16-21-5-3-12-26-15-21)19-24(30)28(2)17-22-6-4-13-29(18-22)14-11-20-7-9-23(25)10-8-20/h3,5,7-10,12,15,22H,4,6,11,13-14,16-19H2,1-2H3
• InChIKey: QOBXFQHGZIZROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N~1~,N~2~-dimethyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5464867
• LogD (pH = 7.4): 1.1678799
• Log P: 2.9615057
• 摩尔折射率: 124.4867 cm^3
• 极化性: 48.27731 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.26
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9