3-{1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 350454
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H27ClN2O2/c21-18-8-5-16(6-9-18)14-20(25)23-13-3-4-17(15-23)7-10-19(24)22-11-1-2-12-22/h5-6,8-9,17H,1-4,7,10-15H2
• InChIKey: ICWRKFZCJHQNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(4-chlorophenyl)acetyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6858895
• LogD (pH = 7.4): 2.6858897
• Log P: 2.6858897
• 摩尔折射率: 100.4236 cm^3
• 极化性: 38.93536 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.05