N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 367713
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCc1ncccc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1)(CC=C)O
• InChI: InChI=1S/C21H29N3O3/c1-3-11-21(27,12-4-2)16-23-20(26)17-8-9-19(25)24(15-17)14-10-18-7-5-6-13-22-18/h3-7,13,17,27H,1-2,8-12,14-16H2,(H,23,26)
• InChIKey: VMHYFFIXKBXOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.245697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9985889
• LogD (pH = 7.4): 1.0419775
• Log P: 1.042562
• 摩尔折射率: 104.8808 cm^3
• 极化性: 40.719795 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -3.03
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 10