methyl 4-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}benzoate

• ChemBase编号: 759103
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2ccc(C(=O)OC)cc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C(=O)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H36N2O4/c1-30-17-16-28(18-21-8-10-23(11-9-21)26(29)32-3)19-22-12-14-27(15-13-22)20-24-6-4-5-7-25(24)31-2/h4-11,22H,12-20H2,1-3H3
• InChIKey: QMTJJUZYJMYRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}benzoate
• 别名: methyl 4-{[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0198665
• LogD (pH = 7.4): 1.2240107
• Log P: 3.9253528
• 摩尔折射率: 129.0144 cm^3
• 极化性: 50.1301 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.18
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9