1-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 518681
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N4O2/c23-14-16-3-5-17(6-4-16)22(28)25-12-9-20(10-13-25)26-11-1-2-18(15-26)21(27)24-19-7-8-19/h3-6,18-20H,1-2,7-13,15H2,(H,24,27)
• InChIKey: FRVDDXZBBRNOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(4-cyanobenzoyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.601234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.097797
• LogD (pH = 7.4): -0.752015
• Log P: 1.2654567
• 摩尔折射率: 108.2605 cm^3
• 极化性: 41.32409 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.82
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4