4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 852483
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(c2cc(ncn2)COC)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-29-14-19-12-22(26-15-25-19)27-11-3-5-18(13-27)24(28)21-10-9-17-8-7-16-4-2-6-20(21)23(16)17/h2,4,6,9-10,12,15,18H,3,5,7-8,11,13-14H2,1H3
• InChIKey: YANJLCOPHFVJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: 1,2-dihydroacenaphthylen-5-yl{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.182062
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2251534
• LogD (pH = 7.4): 4.245076
• Log P: 4.245336
• 摩尔折射率: 115.2847 cm^3
• 极化性: 44.327847 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5