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

• ChemBase编号: 586678
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H34ClN3O2/c1-25-13-10-21(11-14-25)26(2)22(28)9-8-18-6-4-12-27(17-18)23(29)16-19-5-3-7-20(24)15-19/h3,5,7,15,18,21H,4,6,8-14,16-17H2,1-2H3
• InChIKey: AXJDKPZLUUGVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(3-chlorophenyl)acetyl]-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): -0.6140326
• LogD (pH = 7.4): 1.1265259
• Log P: 2.3068984
• 摩尔折射率: 118.3337 cm^3
• 极化性: 45.982334 Å^3
• 极化表面积: 43.86 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: 3.51
• LOG S: -3.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6