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

• ChemBase编号: 386560
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O2/c1-28-21-18(13-22)19(6-9-23-21)25-11-7-17(8-12-25)26-10-2-3-15(14-26)20(27)24-16-4-5-16/h6,9,15-17H,2-5,7-8,10-12,14H2,1H3,(H,24,27)
• InChIKey: NKFZXRKMCWJRFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0907295
• LogD (pH = 7.4): -0.8002436
• Log P: 1.294622
• 摩尔折射率: 108.4371 cm^3
• 极化性: 41.263214 Å^3
• 极化表面积: 81.49 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.85
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 5