3-(6-methoxynaphthalene-2-carbonyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 626454
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: n1c(sc(c1)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C22H24N2O2S/c1-15-23-12-21(27-15)14-24-9-3-4-19(13-24)22(25)18-6-5-17-11-20(26-2)8-7-16(17)10-18/h5-8,10-12,19H,3-4,9,13-14H2,1-2H3
• InChIKey: KQFDPMQZRUTXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.420692
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3884056
• LogD (pH = 7.4): 3.1139674
• Log P: 3.6440022
• 摩尔折射率: 108.9923 cm^3
• 极化性: 43.2256 Å^3
• 极化表面积: 42.43 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: 4.29
• LOG S: -3.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4