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

• ChemBase编号: 592596
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CSc2oc(nn2)C)CCC1
• Canonical SMILES: Cc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H23N3O3S/c1-14-24-25-23(29-14)30-13-20(27)26-11-3-5-17(12-26)22(28)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,17H,3,5,7-8,11-13H2,1H3
• InChIKey: BZCCTCQSKJZTRN-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-methyl-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-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl(1-{[(5-methyl-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): 2.733127
• LogD (pH = 7.4): 2.733127
• Log P: 2.733127
• 摩尔折射率: 118.2797 cm^3
• 极化性: 45.44622 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.28
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5