N,N-dimethyl-1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 382406
• 分子式: C16H30N6
• 平均质量: 306.4496
• 单一同位素质量: 306.25319499
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C16H30N6/c1-20(2)14-6-9-22(11-14)12-16-19-18-15(21(16)3)10-13-4-7-17-8-5-13/h13-14,17H,4-12H2,1-3H3
• InChIKey: RJBHGWZFNJSZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.0939794
• LogD (pH = 7.4): -5.3104663
• Log P: -0.48534608
• 摩尔折射率: 92.0285 cm^3
• 极化性: 35.00633 Å^3
• 极化表面积: 49.22 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: 0.06
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5