1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 686993
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(C#N)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c21-12-15-3-6-19(22-13-15)24-10-7-18(8-11-24)25-9-1-2-16(14-25)20(26)23-17-4-5-17/h3,6,13,16-18H,1-2,4-5,7-11,14H2,(H,23,26)
• InChIKey: IJDKJHVSSJTEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(5-cyanopyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9275253
• LogD (pH = 7.4): -0.6254943
• Log P: 1.4522932
• 摩尔折射率: 101.9739 cm^3
• 极化性: 38.732773 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: 1.29
• LOG S: -3.14
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4