2-(propylsulfanyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 387800
• 分子式: C20H35N3O2S
• 平均质量: 381.5758
• 单一同位素质量: 381.24499838
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CSCCC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCCSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H35N3O2S/c1-2-14-26-16-19(24)21-12-7-18(8-13-21)23-11-5-6-17(15-23)20(25)22-9-3-4-10-22/h17-18H,2-16H2,1H3
• InChIKey: HKGUGTNYPHAXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(propylthio)acetyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Log P: 1.108222
• 摩尔折射率: 108.8969 cm^3
• 极化性: 42.38817 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.273867
• LogD (pH = 7.4): -0.9795745

Provided by Chembridge

• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0