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

• ChemBase编号: 623141
• 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)cc(sc1)CC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1csc(c1)CC)CC1CC1
• InChI: InChI=1S/C17H25NO2S/c1-2-15-8-14(10-21-15)16(20)18-7-3-6-17(11-18,12-19)9-13-4-5-13/h8,10,13,19H,2-7,9,11-12H2,1H3
• InChIKey: XTYTWDNLEBOBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(5-ethylthiophene-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-ethylthiophene-3-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(5-ethyl-3-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): 3.1671088
• LogD (pH = 7.4): 3.1671088
• Log P: 3.1671088
• 摩尔折射率: 86.3507 cm^3
• 极化性: 33.012524 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: 2.77
• LOG S: -3.81
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5