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

• ChemBase编号: 427782
• 分子式: C22H34ClN3O
• 平均质量: 391.97786
• 单一同位素质量: 391.2390404
• SMILES: N1(Cc2c(Cl)cccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C22H34ClN3O/c1-24-14-11-20(12-15-24)25(2)22(27)10-9-18-6-5-13-26(16-18)17-19-7-3-4-8-21(19)23/h3-4,7-8,18,20H,5-6,9-17H2,1-2H3
• InChIKey: ZKNLMOVPWUNOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5938923
• LogD (pH = 7.4): 0.9207909
• Log P: 2.9701374
• 摩尔折射率: 113.9532 cm^3
• 极化性: 44.461475 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6