1-(1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one

• ChemBase编号: 650717
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)C)C(=O)CCC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C19H26N2O2S/c1-14-5-3-6-17(13-14)24-16-8-11-20(12-9-16)19(23)15(2)21-10-4-7-18(21)22/h3,5-6,13,15-16H,4,7-12H2,1-2H3
• InChIKey: IGIAPGQQUGBOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• 别名: 1-(1-methyl-2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0751889
• LogD (pH = 7.4): 2.0751889
• Log P: 2.0751889
• 摩尔折射率: 98.7682 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: 2.82
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4