2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}quinoline-4-carboxylic acid

• ChemBase编号: 778960
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2ccccc2c(c1)C(=O)O)NC1CC1
• InChI: InChI=1S/C24H30N4O3/c29-23(25-17-7-8-17)16-4-3-11-28(15-16)18-9-12-27(13-10-18)22-14-20(24(30)31)19-5-1-2-6-21(19)26-22/h1-2,5-6,14,16-18H,3-4,7-13,15H2,(H,25,29)(H,30,31)
• InChIKey: MWWKSZLOJAJNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}quinoline-4-carboxylic acid
• 别名: 2-{3-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.336348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12508526
• LogD (pH = 7.4): -0.103392124
• Log P: -0.102226585
• 摩尔折射率: 119.5867 cm^3
• 极化性: 46.737118 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.38
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5