5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 315172
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C23H27N3O2S/c1-25(2)23-24-13-21(29-23)15-26-10-4-5-19(14-26)22(27)18-7-6-17-12-20(28-3)9-8-16(17)11-18/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3
• InChIKey: QKVATIMXBGVBKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.420692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1056328
• LogD (pH = 7.4): 3.8185198
• Log P: 4.3132315
• 摩尔折射率: 118.4535 cm^3
• 极化性: 46.276512 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4