ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 454557
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(ncc(s1)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2S/c1-4-27-20(26)22(11-10-18-8-6-5-7-9-18)12-14-25(15-13-22)17-19-16-23-21(28-19)24(2)3/h5-9,16H,4,10-15,17H2,1-3H3
• InChIKey: GSAAGSUVRWCSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4204443
• LogD (pH = 7.4): 4.140105
• Log P: 4.652937
• 摩尔折射率: 115.1927 cm^3
• 极化性: 44.32935 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6