1-ethyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 692671
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O2S/c1-3-20-13-15(12-18(20)22)19(23)21-9-7-16(8-10-21)24-17-6-4-5-14(2)11-17/h4-6,11,15-16H,3,7-10,12-13H2,1-2H3
• InChIKey: JTTWRMCGXMKBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.763901
• LogD (pH = 7.4): 1.7639012
• Log P: 1.7639012
• 摩尔折射率: 99.0242 cm^3
• 极化性: 38.194427 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: 2.7
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4