(3R,4R)-4-(azepan-1-yl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 577831
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: [C@@H]1([C@@H](CN(Cc2scc(C#CCO)c2)CC1)O)N1CCCCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H28N2O2S/c22-11-5-6-16-12-17(24-15-16)13-20-10-7-18(19(23)14-20)21-8-3-1-2-4-9-21/h12,15,18-19,22-23H,1-4,7-11,13-14H2/t18-,19-/m1/s1
• InChIKey: BOPALCWRLCMXOK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.85184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2497222
• LogD (pH = 7.4): -0.63507
• Log P: 2.1654644
• 摩尔折射率: 97.2296 cm^3
• 极化性: 38.325283 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.07
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5