1-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 675954
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(N(Cc1ncccc1C)C(C)C)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(C(C)C)Cc1ncccc1C
• InChI: InChI=1S/C22H36N4O/c1-17(2)26(16-21-18(3)7-5-11-23-21)22(27)19-8-6-12-25(15-19)20-9-13-24(4)14-10-20/h5,7,11,17,19-20H,6,8-10,12-16H2,1-4H3
• InChIKey: JOBRFVJOEVUFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-isopropyl-1'-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2213233
• LogD (pH = 7.4): -0.86533546
• Log P: 1.9614801
• 摩尔折射率: 111.4248 cm^3
• 极化性: 43.470486 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5