[3-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 858173
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: n1c(sc2c1CCCC2)CN1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c(s1)CCCC2)CCOc1ccccc1
• InChI: InChI=1S/C22H30N2O2S/c25-17-22(12-14-26-18-7-2-1-3-8-18)11-6-13-24(16-22)15-21-23-19-9-4-5-10-20(19)27-21/h1-3,7-8,25H,4-6,9-17H2
• InChIKey: MFOMMOJQCVWIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7039136
• LogD (pH = 7.4): 3.3669558
• Log P: 3.7598217
• 摩尔折射率: 109.7086 cm^3
• 极化性: 42.83662 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.19
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7