(1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 482253
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c([nH]cc1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C20H30N4O/c1-23(16-20-21-10-11-22-20)14-18-4-3-12-24(15-18)13-9-17-5-7-19(25-2)8-6-17/h5-8,10-11,18H,3-4,9,12-16H2,1-2H3,(H,21,22)
• InChIKey: ARZGPIJBIHJYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.619296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9940653
• LogD (pH = 7.4): -0.087483965
• Log P: 2.2537656
• 摩尔折射率: 102.8836 cm^3
• 极化性: 39.927963 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: -2.13
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7