(3S,5R)-1-(1-methylpiperidin-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 462744
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C[C@H](C(=O)NCc2ncccc2)C[C@@H](C1)C(=O)O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c1-22-8-5-17(6-9-22)23-12-14(10-15(13-23)19(25)26)18(24)21-11-16-4-2-3-7-20-16/h2-4,7,14-15,17H,5-6,8-13H2,1H3,(H,21,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: GOHAMELRUNBUKE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(1-methylpiperidin-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(1-methylpiperidin-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1'-methyl-5-{[(2-pyridinylmethyl)amino]carbonyl}-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.914682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6119857
• LogD (pH = 7.4): -3.1064873
• Log P: -2.9204447
• 摩尔折射率: 98.4054 cm^3
• 极化性: 38.538147 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: 6
• 质子供体: 2
• Log P: -0.18
• LOG S: -1.68
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5