4-({4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 738715
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C(=O)O)cc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C(=O)O)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c26-21(23-19-7-8-19)18-2-1-11-25(15-18)20-9-12-24(13-10-20)14-16-3-5-17(6-4-16)22(27)28/h3-6,18-20H,1-2,7-15H2,(H,23,26)(H,27,28)
• InChIKey: IUPLOKRPDLWKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6337955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6573346
• LogD (pH = 7.4): -1.2071064
• Log P: -1.0530337
• 摩尔折射率: 109.466 cm^3
• 极化性: 42.348083 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.43
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6