{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 784029
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: n1c(sc(c1)CN1CC(Cc2c(C)cccc2)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)C)Cc1ccccc1C
• InChI: InChI=1S/C19H26N2OS/c1-15-6-3-4-7-17(15)10-19(14-22)8-5-9-21(13-19)12-18-11-20-16(2)23-18/h3-4,6-7,11,22H,5,8-10,12-14H2,1-2H3
• InChIKey: WCDWAPWNHWDSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40876043
• LogD (pH = 7.4): 2.1691623
• Log P: 3.233302
• 摩尔折射率: 96.5575 cm^3
• 极化性: 37.29221 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.69
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5