N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 483617
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H35N5O/c1-16-14-17(2)25(21-16)13-12-23(4)20(26)18-6-5-9-24(15-18)19-7-10-22(3)11-8-19/h14,18-19H,5-13,15H2,1-4H3
• InChIKey: POIGTRUVWQNLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1'-dimethyl-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): -4.4989004
• LogD (pH = 7.4): -2.325284
• Log P: 0.6469156
• 摩尔折射率: 118.0163 cm^3
• 极化性: 41.087093 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.7
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5