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

• ChemBase编号: 522973
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(c1ccc(CN(CC2CCN(CCc3c(OC)cccc3)CC2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H34N2O3/c1-26(18-20-8-10-23(11-9-20)25(28)30-3)19-21-12-15-27(16-13-21)17-14-22-6-4-5-7-24(22)29-2/h4-11,21H,12-19H2,1-3H3
• InChIKey: LHDWCFGSLYSFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0974648
• LogD (pH = 7.4): 0.9110984
• Log P: 4.2609897
• 摩尔折射率: 122.7259 cm^3
• 极化性: 47.532654 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8