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

• ChemBase编号: 499443
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(c[nH]c1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c[nH]cn1)C
• InChI: InChI=1S/C20H30N4O/c1-23(15-19-13-21-16-22-19)14-18-8-11-24(12-9-18)10-7-17-3-5-20(25-2)6-4-17/h3-6,13,16,18H,7-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: DAFDPTYQKDUPHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3963506
• LogD (pH = 7.4): -0.39608687
• Log P: 2.2205143
• 摩尔折射率: 103.1332 cm^3
• 极化性: 39.927155 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.94
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7