methyl 2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase编号: 654104
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(NCC(=O)OC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-28-22(26)17-24-23(27)19-7-9-20(10-8-19)29-21-12-15-25(16-13-21)14-11-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H,24,27)
• InChIKey: MWDLAMKAEZGBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC传统名: methyl 2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• 别名: methyl N-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.988495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5602084
• LogD (pH = 7.4): 1.0995351
• Log P: 2.5537088
• 摩尔折射率: 112.1687 cm^3
• 极化性: 43.331318 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.96
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8