N-methyl-1-(1-methylpiperidin-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 736708
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(n(cnn1)CCC)CN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)C1CCCN(C1)C1CCN(CC1)C)C
• InChI: InChI=1S/C19H34N6O/c1-4-9-25-15-20-21-18(25)14-23(3)19(26)16-6-5-10-24(13-16)17-7-11-22(2)12-8-17/h15-17H,4-14H2,1-3H3
• InChIKey: DCVTWPVAGAROPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2308974
• LogD (pH = 7.4): -3.0288043
• Log P: -0.09187248
• 摩尔折射率: 106.5626 cm^3
• 极化性: 40.293163 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6