1-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 856128
• 分子式: C22H29NO2S
• 平均质量: 371.53616
• 单一同位素质量: 371.19190017
• SMILES: c1(scc(c1)CN1CCC(CC1)(CO)CCCc1ccccc1)C(=O)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H29NO2S/c1-18(25)21-14-20(16-26-21)15-23-12-10-22(17-24,11-13-23)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,14,16,24H,5,8-13,15,17H2,1H3
• InChIKey: USIIDLYUPMDITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.698199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0773697
• LogD (pH = 7.4): 3.688666
• Log P: 4.0093427
• 摩尔折射率: 108.7318 cm^3
• 极化性: 42.080013 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8