N,N-dimethyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 569531
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)N(C)C)CC1)CN1CCCC1)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C16H28N6O/c1-19(2)16(23)22-10-6-13(7-11-22)15-18-17-14(20(15)3)12-21-8-4-5-9-21/h13H,4-12H2,1-3H3
• InChIKey: JSMQYYAVTKVTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0416112
• LogD (pH = 7.4): -0.6631165
• Log P: -0.51124763
• 摩尔折射率: 92.4447 cm^3
• 极化性: 34.391083 Å^3
• 极化表面积: 57.5 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.21
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3