2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 844289
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: n1c(sc2c1CCCC2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H28N2O3S/c1-26-18-10-9-15(12-19(18)27-2)22(25)16-6-5-11-24(13-16)14-21-23-17-7-3-4-8-20(17)28-21/h9-10,12,16H,3-8,11,13-14H2,1-2H3
• InChIKey: POLQNFFDMGUHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: (3,4-dimethoxyphenyl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.539192
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2669067
• LogD (pH = 7.4): 3.628523
• Log P: 3.7731261
• 摩尔折射率: 111.104 cm^3
• 极化性: 42.95378 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.95
• LOG S: -3.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4