4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 719808
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C(=O)(C1CN(C2CCN(C(=O)NCC=C)CC2)CCC1)NC1CC1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H30N4O2/c1-2-9-19-18(24)21-11-7-16(8-12-21)22-10-3-4-14(13-22)17(23)20-15-5-6-15/h2,14-16H,1,3-13H2,(H,19,24)(H,20,23)
• InChIKey: SIVGZJHTQZOIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N~1~'-allyl-N~3~-cyclopropyl-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.137073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1874073
• LogD (pH = 7.4): -1.8434435
• Log P: 0.17656638
• 摩尔折射率: 94.6045 cm^3
• 极化性: 36.540672 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5