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

• ChemBase编号: 492100
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C23H24N2O2S/c1-16-21(28-15-24-16)10-11-22(26)25-12-4-7-20(14-25)23(27)19-9-8-17-5-2-3-6-18(17)13-19/h2-3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1H3
• InChIKey: UNOHTGJVAHSCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.318542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.590975
• LogD (pH = 7.4): 3.5913043
• Log P: 3.5913086
• 摩尔折射率: 111.8154 cm^3
• 极化性: 44.065598 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: 3.38
• LOG S: -4.82
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5