N-(furan-2-ylmethyl)-6-oxo-N-(prop-2-yn-1-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 828525
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2occc2)CC#C)C1)CCc1ncccc1
• Canonical SMILES: C#CCN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)Cc1ccco1
• InChI: InChI=1S/C21H23N3O3/c1-2-12-24(16-19-7-5-14-27-19)21(26)17-8-9-20(25)23(15-17)13-10-18-6-3-4-11-22-18/h1,3-7,11,14,17H,8-10,12-13,15-16H2
• InChIKey: PULPTDSCMFKNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-oxo-N-(prop-2-yn-1-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-oxo-N-(prop-2-yn-1-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(2-furylmethyl)-6-oxo-N-2-propyn-1-yl-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90181214
• LogD (pH = 7.4): 0.9452006
• Log P: 0.94578505
• 摩尔折射率: 100.6737 cm^3
• 极化性: 38.587067 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.7
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8