1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 663174
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CSc2oc(nn2)CC)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O3S/c1-2-20-25-26-24(30-20)31-14-21(28)27-12-4-6-17(13-27)23(29)19-11-10-16-9-8-15-5-3-7-18(19)22(15)16/h3,5,7,10-11,17H,2,4,6,8-9,12-14H2,1H3
• InChIKey: RLBYNJFSMLKMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl(1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.3086
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.433663
• LogD (pH = 7.4): 3.433663
• Log P: 3.433663
• 摩尔折射率: 122.9066 cm^3
• 极化性: 47.286907 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.81
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5