2,2-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiomorpholin-3-one

• ChemBase编号: 348830
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1C(C(=O)N2CCC(CC2)OCc2cnccc2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H25N3O3S/c1-18(2)17(23)20-15(12-25-18)16(22)21-8-5-14(6-9-21)24-11-13-4-3-7-19-10-13/h3-4,7,10,14-15H,5-6,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: KUMONODPOSKNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 10.957354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11546743
• LogD (pH = 7.4): 0.17468588
• Log P: 0.17561802
• 摩尔折射率: 97.6609 cm^3
• 极化性: 38.107655 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.89
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4