3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 462805
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-2-4-15(11-13)25-14-6-9-20(10-7-14)17(23)12-21-16(22)5-8-19-18(21)24/h2-4,11,14H,5-10,12H2,1H3,(H,19,24)
• InChIKey: VEMMPYLXNVHNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,3-diazinane-2,4-dione
• 别名: 3-(2-{4-[(3-methylphenyl)thio]piperidin-1-yl}-2-oxoethyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.401791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8728262
• LogD (pH = 7.4): 0.8728258
• Log P: 0.8728262
• 摩尔折射率: 97.7619 cm^3
• 极化性: 37.58967 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4