N-(4-chloronaphthalen-1-yl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 836013
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: C(=O)(N1CC(N2CCCCC2)CC1)Nc1c2c(c(cc1)Cl)cccc2
• Canonical SMILES: O=C(N1CCC(C1)N1CCCCC1)Nc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C20H24ClN3O/c21-18-8-9-19(17-7-3-2-6-16(17)18)22-20(25)24-13-10-15(14-24)23-11-4-1-5-12-23/h2-3,6-9,15H,1,4-5,10-14H2,(H,22,25)
• InChIKey: DDNXLPPNEBFNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloronaphthalen-1-yl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(4-chloronaphthalen-1-yl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(4-chloro-1-naphthyl)-3-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.711049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6883755
• LogD (pH = 7.4): 2.3840857
• Log P: 3.7354968
• 摩尔折射率: 103.3738 cm^3
• 极化性: 40.526005 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2