[3-(cyclopropylmethyl)-1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 414084
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)sc(cc1)CC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(s1)CC)CC1CC1
• InChI: InChI=1S/C17H25NO2S/c1-2-14-6-7-15(21-14)16(20)18-9-3-8-17(11-18,12-19)10-13-4-5-13/h6-7,13,19H,2-5,8-12H2,1H3
• InChIKey: VQKNDWYKRFXSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(5-ethyl-2-thienyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2995481
• LogD (pH = 7.4): 3.2995481
• Log P: 3.2995481
• 摩尔折射率: 86.1348 cm^3
• 极化性: 33.017967 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: 2.97
• LOG S: -3.98
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5