N-(3-carbamoylphenyl)-4-[(3-methylphenyl)sulfanyl]piperidine-1-carboxamide

• ChemBase编号: 824762
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H23N3O2S/c1-14-4-2-7-18(12-14)26-17-8-10-23(11-9-17)20(25)22-16-6-3-5-15(13-16)19(21)24/h2-7,12-13,17H,8-11H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: RHFTXXZTNDYQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-4-[(3-methylphenyl)sulfanyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-4-[(3-methylphenyl)sulfanyl]piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-4-[(3-methylphenyl)thio]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.038644
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9193676
• LogD (pH = 7.4): 2.9193673
• Log P: 2.9193683
• 摩尔折射率: 107.889 cm^3
• 极化性: 40.214 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4