2-[3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine

• ChemBase编号: 551954
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cc(ccc2)CCN)CCCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H30N4/c1-17-22-11-14-23(17)13-9-20-7-2-3-12-24(20)16-19-6-4-5-18(15-19)8-10-21/h4-6,11,14-15,20H,2-3,7-10,12-13,16,21H2,1H3
• InChIKey: SCEQJGHIHWWBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[3-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethanamine
• 别名: 2-[3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.912478
• LogD (pH = 7.4): -2.1958807
• Log P: 2.3291569
• 摩尔折射率: 100.8879 cm^3
• 极化性: 39.11325 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.19
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 7