1-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 561822
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O2S/c1-15-5-4-6-17(13-15)27-16-9-11-23(12-10-16)20(25)14-24-19-8-3-2-7-18(19)22-21(24)26/h2-8,13,16H,9-12,14H2,1H3,(H,22,26)
• InChIKey: PHVCYMXTHQSRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.873008
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0527666
• LogD (pH = 7.4): 3.0527654
• Log P: 3.0527666
• 摩尔折射率: 110.2304 cm^3
• 极化性: 41.53197 Å^3
• 极化表面积: 52.65 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: 3.9
• LOG S: -5.31
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 4