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

• ChemBase编号: 597170
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1)N(C)C
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H25N3OS/c1-24(2)22-23-13-18(27-22)15-25-12-6-9-17(14-25)21(26)20-11-5-8-16-7-3-4-10-19(16)20/h3-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-2H3
• InChIKey: CESQIEUUKLAMLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.280746
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1401334
• LogD (pH = 7.4): 3.8826694
• Log P: 4.4709024
• 摩尔折射率: 111.9903 cm^3
• 极化性: 43.77789 Å^3
• 极化表面积: 36.44 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: 4.41
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4