methyl 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 711339
• 分子式: C23H29NO5S
• 平均质量: 431.54506
• 单一同位素质量: 431.17664403
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C23H29NO5S/c1-29-22(26)20-11-5-6-12-21(20)30(27,28)24-16-14-23(18-25,15-17-24)13-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,25H,7,10,13-18H2,1H3
• InChIKey: RAWCMYFSNADFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-ylsulfonyl]benzoate
• 别名: methyl 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]sulfonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.105614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6542768
• LogD (pH = 7.4): 3.6542768
• Log P: 3.6542768
• 摩尔折射率: 116.873 cm^3
• 极化性: 46.0154 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.07
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7