3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 507543
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: c1(sccc1)C(C1CCN(CCC(=O)NCc2sccc2)CC1)O
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H24N2O2S2/c21-17(19-13-15-3-1-11-23-15)7-10-20-8-5-14(6-9-20)18(22)16-4-2-12-24-16/h1-4,11-12,14,18,22H,5-10,13H2,(H,19,21)
• InChIKey: DEDIKTSCRXOJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.805158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5412792
• LogD (pH = 7.4): 1.1826761
• Log P: 2.4350355
• 摩尔折射率: 98.7085 cm^3
• 极化性: 38.28056 Å^3
• 极化表面积: 52.57 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: 2.0
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7