7-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 832852
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-3-2-4-14(11-12)25-13-7-9-21(10-8-13)17(23)15-5-6-16(22)20-18(24)19-15/h2-4,11,13,15H,5-10H2,1H3,(H2,19,20,22,24)
• InChIKey: NXWPEHXEJAFJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-diazepane-2,4-dione
• 别名: 7-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.519602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1497673
• LogD (pH = 7.4): 1.1497351
• Log P: 1.1497676
• 摩尔折射率: 97.3655 cm^3
• 极化性: 37.58967 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3