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

• ChemBase编号: 424712
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c(C#N)cccn1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C20H29N5O2/c1-27-13-9-23-20(26)17-5-3-10-25(15-17)18-6-11-24(12-7-18)19-16(14-21)4-2-8-22-19/h2,4,8,17-18H,3,5-7,9-13,15H2,1H3,(H,23,26)
• InChIKey: XWGYAFADISBJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4410353
• LogD (pH = 7.4): -1.1407751
• Log P: 0.9397531
• 摩尔折射率: 105.8062 cm^3
• 极化性: 40.162384 Å^3
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.89
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6