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

• ChemBase编号: 780745
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H32N4O2/c1-26-14-13-23-11-7-19(8-12-23)24-10-4-5-17(16-24)20(25)22-15-18-6-2-3-9-21-18/h2-3,6,9,17,19H,4-5,7-8,10-16H2,1H3,(H,22,25)
• InChIKey: VVICYZYFRHTRPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6485667
• LogD (pH = 7.4): -2.4150646
• Log P: 0.4040242
• 摩尔折射率: 103.363 cm^3
• 极化性: 40.54613 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7