1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 748719
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N(CC#C)CC=C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)CC#C
• InChI: InChI=1S/C21H31N3O2/c1-3-11-22(12-4-2)21(26)18-6-5-13-24(16-18)19-9-14-23(15-10-19)20(25)17-7-8-17/h1,4,17-19H,2,5-16H2
• InChIKey: VTDZRENFKTXQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1'-(cyclopropylcarbonyl)-N-2-propyn-1-yl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3366036
• LogD (pH = 7.4): -1.0636318
• Log P: 1.0524267
• 摩尔折射率: 103.696 cm^3
• 极化性: 39.825043 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7