1-(1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 446182
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C2CCN(Cc3sc(C#CCO)cc3)CC2)CCC(C(=O)O)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O3S/c22-13-1-2-17-3-4-18(25-17)14-20-9-7-16(8-10-20)21-11-5-15(6-12-21)19(23)24/h3-4,15-16,22H,5-14H2,(H,23,24)
• InChIKey: TVGUQUSVYSODPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 1'-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0244837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2078564
• LogD (pH = 7.4): -1.0451343
• Log P: -0.9879768
• 摩尔折射率: 97.5555 cm^3
• 极化性: 38.24654 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.72
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6