1,5-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 322614
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C17H29N5O/c1-13-11-16(19-21(13)3)17(23)18-14-5-4-8-22(12-14)15-6-9-20(2)10-7-15/h11,14-15H,4-10,12H2,1-3H3,(H,18,23)
• InChIKey: CQMPWFAYCLNMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.349712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0442295
• LogD (pH = 7.4): -1.3992229
• Log P: 0.57184905
• 摩尔折射率: 104.3956 cm^3
• 极化性: 35.357056 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3