1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 364058
• 分子式: C25H30N4OS
• 平均质量: 434.5969
• 单一同位素质量: 434.2140326
• SMILES: c1(ncc(s1)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(s1)N(C)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4OS/c1-18-5-4-6-21(15-18)19-7-9-22(10-8-19)27-24(30)20-11-13-29(14-12-20)17-23-16-26-25(31-23)28(2)3/h4-10,15-16,20H,11-14,17H2,1-3H3,(H,27,30)
• InChIKey: MJHMLBBGSWZKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6342578
• LogD (pH = 7.4): 4.404474
• Log P: 5.166228
• 摩尔折射率: 130.3317 cm^3
• 极化性: 50.123158 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.45
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5