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

• ChemBase编号: 340777
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]cc1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1ncc[nH]1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H32N4O/c1-3-24(17-21-22-10-11-23-21)15-19-7-5-12-25(16-19)13-9-18-6-4-8-20(14-18)26-2/h4,6,8,10-11,14,19H,3,5,7,9,12-13,15-17H2,1-2H3,(H,22,23)
• InChIKey: DEKXUXIFEDQNJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7412187
• LogD (pH = 7.4): 0.4924443
• Log P: 2.6105735
• 摩尔折射率: 107.6322 cm^3
• 极化性: 41.77339 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7