1,4,6-trimethyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 561765
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H27N3O2S/c1-13-12-14(2)19(3)17(22)16(13)18(23)21-6-4-15(5-7-21)20-8-10-24-11-9-20/h12,15H,4-11H2,1-3H3
• InChIKey: NBMHXECTUKZQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1,4,6-trimethyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6826694
• LogD (pH = 7.4): -0.96145946
• Log P: 0.30158946
• 摩尔折射率: 101.5442 cm^3
• 极化性: 38.220573 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.59
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2