3-(prop-2-en-1-yl)-1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 716369
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(=O)O)(CN(CC(=O)NCc2ncccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)CC(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-2-7-17(16(22)23)8-5-10-20(13-17)12-15(21)19-11-14-6-3-4-9-18-14/h2-4,6,9H,1,5,7-8,10-13H2,(H,19,21)(H,22,23)
• InChIKey: GRTSDWFHBPTFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(prop-2-en-1-yl)-1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(prop-2-en-1-yl)-1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.999677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6989019
• LogD (pH = 7.4): -1.7206514
• Log P: -1.6863208
• 摩尔折射率: 86.7001 cm^3
• 极化性: 33.812313 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.25
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7