N-[(2-chlorophenyl)methyl]-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 649302
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: N1(Cc2c(cncc2)C)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ccncc1C
• InChI: InChI=1S/C22H28ClN3O/c1-17-13-24-11-10-20(17)16-26-12-4-5-18(15-26)8-9-22(27)25-14-19-6-2-3-7-21(19)23/h2-3,6-7,10-11,13,18H,4-5,8-9,12,14-16H2,1H3,(H,25,27)
• InChIKey: WCYJBWODIQGELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.821703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62067515
• LogD (pH = 7.4): 2.290289
• Log P: 3.7398772
• 摩尔折射率: 111.1023 cm^3
• 极化性: 43.07 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.25
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7