N-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 852505
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H32N4/c1-3-4-12-21-22-14-19(23-21)16-25-13-8-11-20(17-25)24(2)15-18-9-6-5-7-10-18/h5-7,9-10,14,20H,3-4,8,11-13,15-17H2,1-2H3,(H,22,23)
• InChIKey: WYFXUANBAICZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.286693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5957902
• LogD (pH = 7.4): 1.7279587
• Log P: 3.7990646
• 摩尔折射率: 105.1458 cm^3
• 极化性: 41.121098 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -3.07
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6