methyl 4-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 375884
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(CC(CO)(CCCc2ccccc2)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-28-23(27)22-12-10-21(11-13-22)17-25-16-6-15-24(18-25,19-26)14-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,26H,5-6,9,14-19H2,1H3
• InChIKey: NKXXXDAQXNEFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(hydroxymethyl)-3-(3-phenylpropyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.696123
• LogD (pH = 7.4): 3.4108064
• Log P: 4.6981983
• 摩尔折射率: 113.3104 cm^3
• 极化性: 44.10684 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.43
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8