3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 477648
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C1(CN(C(=O)C2CCN(CC2)CCO)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c21-11-10-19-8-4-15(5-9-19)16(22)20-7-1-6-18(13-20,17(23)24)12-14-2-3-14/h14-15,21H,1-13H2,(H,23,24)
• InChIKey: BCULOBBECPDVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{[1-(2-hydroxyethyl)-4-piperidinyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1502504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0280685
• LogD (pH = 7.4): -2.0333972
• Log P: -2.0179694
• 摩尔折射率: 90.9552 cm^3
• 极化性: 35.599525 Å^3
• 极化表面积: 81.08 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: 1.53
• LOG S: -2.98
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6