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

• ChemBase编号: 848079
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1C(C(=O)N2CCC(CC2)CCc2ccccc2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H28N2O2S/c1-20(2)19(24)21-17(14-25-20)18(23)22-12-10-16(11-13-22)9-8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,24)
• InChIKey: MWCGZTYMVMGGCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.288601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.867957
• LogD (pH = 7.4): 2.867908
• Log P: 2.8679578
• 摩尔折射率: 102.7173 cm^3
• 极化性: 40.0593 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4