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

• ChemBase编号: 734148
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1c[nH]cn1)C
• InChI: InChI=1S/C20H30N4O/c1-23(15-19-12-21-16-22-19)13-18-4-3-10-24(14-18)11-9-17-5-7-20(25-2)8-6-17/h5-8,12,16,18H,3-4,9-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: QVMSLMHEKCLSDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.909051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2641191
• LogD (pH = 7.4): -0.07838426
• Log P: 2.2620711
• 摩尔折射率: 103.0344 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: -1.92
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7