N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 690876
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O/c1-22-10-7-18(8-11-22)24-9-3-4-17(15-24)20(26)25(19-5-6-19)14-16-12-21-23(2)13-16/h12-13,17-19H,3-11,14-15H2,1-2H3
• InChIKey: DRPWMDRVLHDBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-methyl-N-[(1-methyl-1H-pyrazol-4-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): -4.434999
• LogD (pH = 7.4): -2.1191745
• Log P: 0.70430094
• 摩尔折射率: 116.0099 cm^3
• 极化性: 40.43367 Å^3
• 极化表面积: 44.61 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: 0.58
• LOG S: -2.32
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5