1-cyclopropyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 411095
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(CC(C(=O)N2CCC(Sc3c(C)cccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H28N2O2S/c1-15-4-2-3-5-19(15)26-18-10-12-22(13-11-18)21(25)16-6-9-20(24)23(14-16)17-7-8-17/h2-5,16-18H,6-14H2,1H3
• InChIKey: RRYOUAANVXPTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.317226
• LogD (pH = 7.4): 2.3172264
• Log P: 2.3172266
• 摩尔折射率: 106.0878 cm^3
• 极化性: 41.149204 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.45
• LOG S: -3.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4