1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 389080
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)C)CCC(N2CCC(C(c3sccc3)O)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H26N2O2S/c1-13(20)18-10-6-15(7-11-18)19-8-4-14(5-9-19)17(21)16-3-2-12-22-16/h2-3,12,14-15,17,21H,4-11H2,1H3
• InChIKey: OPPJEXYLZBXWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-4-yl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1902122
• LogD (pH = 7.4): -0.52797323
• Log P: 0.9196518
• 摩尔折射率: 89.4254 cm^3
• 极化性: 34.82145 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3