1-[(2-aminopyridin-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 449858
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(C(=O)O)(CN(Cc2c(nccc2)N)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cccnc1N)CC1CC1
• InChI: InChI=1S/C16H23N3O2/c17-14-13(3-1-7-18-14)10-19-8-2-6-16(11-19,15(20)21)9-12-4-5-12/h1,3,7,12H,2,4-6,8-11H2,(H2,17,18)(H,20,21)
• InChIKey: SLEHEXMVKHYNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[(2-amino-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4299316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82368696
• LogD (pH = 7.4): -0.77464634
• Log P: -0.7724822
• 摩尔折射率: 82.135 cm^3
• 极化性: 31.407042 Å^3
• 极化表面积: 79.45 Å^2