1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 778672
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C(=O)Cc2cscc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1cscc1)CC1CC1
• InChI: InChI=1S/C16H23NO2S/c18-12-16(9-13-2-3-13)5-1-6-17(11-16)15(19)8-14-4-7-20-10-14/h4,7,10,13,18H,1-3,5-6,8-9,11-12H2
• InChIKey: QPANOOAEXAQDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: [3-(cyclopropylmethyl)-1-(3-thienylacetyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0568447
• LogD (pH = 7.4): 2.0568447
• Log P: 2.0568447
• 摩尔折射率: 80.8218 cm^3
• 极化性: 31.453178 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.34
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5