1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 759680
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c21-13-15-3-1-9-22-19(15)24-11-7-18(8-12-24)25-10-2-4-16(14-25)20(26)23-17-5-6-17/h1,3,9,16-18H,2,4-8,10-12,14H2,(H,23,26)
• InChIKey: LKOOTZDUPSKQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(3-cyanopyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9097162
• LogD (pH = 7.4): -0.55891114
• Log P: 1.4522932
• 摩尔折射率: 101.9739 cm^3
• 极化性: 38.734715 Å^3
• 极化表面积: 72.26 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: 1.05
• LOG S: -2.94
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4