3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine

• ChemBase编号: 648121
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25NO4/c1-15-23(29-13-12-28-15)24(27)25-11-3-5-18(14-25)22(26)20-10-9-17-8-7-16-4-2-6-19(20)21(16)17/h2,4,6,9-10,18H,3,5,7-8,11-14H2,1H3
• InChIKey: ZSCJIEIQJFDCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.305325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7266064
• LogD (pH = 7.4): 2.7266066
• Log P: 2.7266066
• 摩尔折射率: 112.98 cm^3
• 极化性: 43.675537 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.74
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3