N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 567601
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C19H30N4/c1-13(2)12-23-7-5-16(6-8-23)20-11-19-21-17-9-14(3)15(4)10-18(17)22-19/h9-10,13,16,20H,5-8,11-12H2,1-4H3,(H,21,22)
• InChIKey: UWIJSFSCGCXHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-isobutylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.971644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4053733
• LogD (pH = 7.4): 0.4600874
• Log P: 3.094795
• 摩尔折射率: 96.8212 cm^3
• 极化性: 38.98368 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.39
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5