methyl 4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 606887
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)(CO)CCOc2ccccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-27-22(26)20-9-7-19(8-10-20)17-24-14-11-23(18-25,12-15-24)13-16-28-21-5-3-2-4-6-21/h2-10,25H,11-18H2,1H3
• InChIKey: MJPFGYVTHHKFJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.540278
• LogD (pH = 7.4): 2.2912774
• Log P: 3.4168224
• 摩尔折射率: 110.356 cm^3
• 极化性: 43.006367 Å^3
• 极化表面积: 59.0 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: 3.56
• LOG S: -4.0
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8