dimethyl[1-(3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenyl)ethyl]amine

• ChemBase编号: 421815
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cc(C(N(C)C)C)ccc2)CC1
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCC(CC1)c1nccn1C)C)C
• InChI: InChI=1S/C20H30N4/c1-16(22(2)3)19-7-5-6-17(14-19)15-24-11-8-18(9-12-24)20-21-10-13-23(20)4/h5-7,10,13-14,16,18H,8-9,11-12,15H2,1-4H3
• InChIKey: CGBYOASCWYRZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.16147
• LogD (pH = 7.4): -0.40039125
• Log P: 2.7705872
• 摩尔折射率: 101.6506 cm^3
• 极化性: 39.188507 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.0
• LOG S: -2.28
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5