1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 646280
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(ncc(s1)CN1CCC(C(=O)O)(Oc2ccc(cc2)C)CC1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)Cc1cnc(s1)N(C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O3S/c1-14-4-6-15(7-5-14)25-19(17(23)24)8-10-22(11-9-19)13-16-12-20-18(26-16)21(2)3/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)
• InChIKey: FXVOVWFCEPDEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5247865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6451896
• LogD (pH = 7.4): 0.5738495
• Log P: 0.6454679
• 摩尔折射率: 102.6449 cm^3
• 极化性: 39.177345 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.88
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6