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

• ChemBase编号: 841114
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H35N5O/c1-15-19(16(2)22-21-15)9-13-24(4)20(26)17-6-5-10-25(14-17)18-7-11-23(3)12-8-18/h17-18H,5-14H2,1-4H3,(H,21,22)
• InChIKey: KXGWIWVDBZVCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1'-dimethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.411577
• LogD (pH = 7.4): -2.237552
• Log P: 0.734653
• 摩尔折射率: 108.0789 cm^3
• 极化性: 41.085793 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.87
• LOG S: -2.23
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5