4-(5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 532447
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C26H29N3O2S/c30-25(23-9-8-19-7-6-18-3-1-5-22(23)24(18)19)20-4-2-10-28(16-20)17-21-15-27-26(32-21)29-11-13-31-14-12-29/h1,3,5,8-9,15,20H,2,4,6-7,10-14,16-17H2
• InChIKey: LBSKZTXUDXMPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 1,2-dihydro-5-acenaphthylenyl(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.410404
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4744492
• LogD (pH = 7.4): 4.219031
• Log P: 4.815519
• 摩尔折射率: 129.345 cm^3
• 极化性: 50.20315 Å^3
• 极化表面积: 45.67 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: 4.52
• LOG S: -4.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5