methyl 4-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 331758
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-22-27(21-32(3)30-22)20-31(2)28(18-23-8-6-5-7-9-23)25-14-16-33(17-15-25)19-24-10-12-26(13-11-24)29(34)35-4/h5-13,21,25,28H,14-20H2,1-4H3
• InChIKey: UPHTUJGZOKEGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-[(4-{1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6900606
• LogD (pH = 7.4): 1.1564608
• Log P: 4.762131
• 摩尔折射率: 154.0404 cm^3
• 极化性: 54.941086 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9