N-methyl-1-(1-methylpiperidin-4-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 834480
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O/c1-4-6-17-13-18(22-21-17)15-24(3)20(26)16-7-5-10-25(14-16)19-8-11-23(2)12-9-19/h13,16,19H,4-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: CZTRTLTYYXIGQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7749832
• LogD (pH = 7.4): -1.5664921
• Log P: 1.3631846
• 摩尔折射率: 107.3352 cm^3
• 极化性: 41.164764 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6