methyl 4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}benzoate

• ChemBase编号: 517704
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(c1ccc(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C25H34N2O3/c1-26(17-21-6-10-23(11-7-21)25(28)30-3)18-22-5-4-15-27(19-22)16-14-20-8-12-24(29-2)13-9-20/h6-13,22H,4-5,14-19H2,1-3H3
• InChIKey: XFTGIUVHKCGTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}benzoate
• 别名: methyl 4-{[({1-[2-(4-methoxyphenyl)ethyl]-3-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): -1.1268688
• LogD (pH = 7.4): 1.5324165
• Log P: 4.302546
• 摩尔折射率: 122.6271 cm^3
• 极化性: 47.53111 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: -3.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8