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

• ChemBase编号: 365107
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)cc(sc1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1csc(c1)C)CC1CC1
• InChI: InChI=1S/C16H23NO2S/c1-12-7-14(9-20-12)15(19)17-6-2-5-16(10-17,11-18)8-13-3-4-13/h7,9,13,18H,2-6,8,10-11H2,1H3
• InChIKey: QRXRGIFWKSTVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(5-methyl-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): 2.7225401
• LogD (pH = 7.4): 2.7225401
• Log P: 2.7225401
• 摩尔折射率: 81.8267 cm^3
• 极化性: 31.1756 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.25
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4