(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine

• ChemBase编号: 721645
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1c([nH]cc1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1ncc[nH]1)CC(C)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)14-26(17-22-23-10-11-24-22)15-19-8-12-25(13-9-19)16-20-6-4-5-7-21(20)27-3/h4-7,10-11,18-19H,8-9,12-17H2,1-3H3,(H,23,24)
• InChIKey: KNTLODHIRALUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• 别名: (1H-imidazol-2-ylmethyl)isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.618585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4253051
• LogD (pH = 7.4): 0.8629377
• Log P: 3.167851
• 摩尔折射率: 111.9716 cm^3
• 极化性: 43.69439 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: 3.65
• LOG S: -2.53
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7