1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 693458
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCn1ccnc1C
• InChI: InChI=1S/C25H27N3O2/c1-17-26-12-15-27(17)14-11-23(29)28-13-3-5-20(16-28)25(30)22-10-9-19-8-7-18-4-2-6-21(22)24(18)19/h2,4,6,9-10,12,15,20H,3,5,7-8,11,13-14,16H2,1H3
• InChIKey: CUHVTISGVSFEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310713
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.080303
• LogD (pH = 7.4): 2.8490586
• Log P: 3.092773
• 摩尔折射率: 117.5252 cm^3
• 极化性: 45.922005 Å^3
• 极化表面积: 55.2 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: 3.59
• LOG S: -4.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5