3-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 691566
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: c1(oc(cc1)CN1CC(CCC(=O)N2CCCC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H29ClN2O2/c24-20-7-3-6-19(15-20)22-10-9-21(28-22)17-25-12-4-5-18(16-25)8-11-23(27)26-13-1-2-14-26/h3,6-7,9-10,15,18H,1-2,4-5,8,11-14,16-17H2
• InChIKey: OFRGNRVUFGMPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[5-(3-chlorophenyl)-2-furyl]methyl}-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.85812855
• LogD (pH = 7.4): 2.515013
• Log P: 3.9766018
• 摩尔折射率: 113.4477 cm^3
• 极化性: 45.225914 Å^3
• 极化表面积: 36.69 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: 4.4
• LOG S: -4.9
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6