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

• ChemBase编号: 429755
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(C1CN(C2CCN(c3nccc(C#N)c3)CC2)CCC1)NC1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c21-13-15-5-8-22-19(12-15)24-10-6-18(7-11-24)25-9-1-2-16(14-25)20(26)23-17-3-4-17/h5,8,12,16-18H,1-4,6-7,9-11,14H2,(H,23,26)
• InChIKey: IMGGXCHOPZKHSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.518952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9200736
• LogD (pH = 7.4): -0.5977238
• Log P: 1.4522932
• 摩尔折射率: 101.9739 cm^3
• 极化性: 38.73272 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: 0.77
• LOG S: -2.7
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4