2-({4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 589810
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C19H27NO3S/c21-10-11-24-17-6-4-16(5-7-17)18(23)20-9-1-8-19(13-20,14-22)12-15-2-3-15/h4-7,15,21-22H,1-3,8-14H2
• InChIKey: JTNZNRQKSWBNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 14.928037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9746668
• LogD (pH = 7.4): 1.9746671
• Log P: 1.9746671
• 摩尔折射率: 98.919 cm^3
• 极化性: 38.086166 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7