1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 501990
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1scnc1C
• InChI: InChI=1S/C25H26N2O2S/c1-16-22(30-15-26-16)11-12-23(28)27-13-3-5-19(14-27)25(29)21-10-9-18-8-7-17-4-2-6-20(21)24(17)18/h2,4,6,9-10,15,19H,3,5,7-8,11-14H2,1H3
• InChIKey: HVYDUMUHFOPYFT-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-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.154092
• LogD (pH = 7.4): 4.1544213
• Log P: 4.1544256
• 摩尔折射率: 120.0956 cm^3
• 极化性: 46.863407 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.14
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5