2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 691431
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H32N2O3S/c1-20(18(22)14-17-8-13-25(23,24)15-17)16-19(9-4-2-5-10-19)21-11-6-3-7-12-21/h8,13,17H,2-7,9-12,14-16H2,1H3
• InChIKey: XKLMIKXTUNFZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.806514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5884213
• LogD (pH = 7.4): 0.1746006
• Log P: 1.2184266
• 摩尔折射率: 101.347 cm^3
• 极化性: 40.21072 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5