{4-[(4-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 526718
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: n1c(sc(c1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(s1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O2S/c1-15-20-12-18(24-15)13-21-9-7-19(14-22,8-10-21)11-16-3-5-17(23-2)6-4-16/h3-6,12,22H,7-11,13-14H2,1-2H3
• InChIKey: ZYTMOFNKFYESOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(4-methoxybenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35884732
• LogD (pH = 7.4): 1.4090811
• Log P: 2.406302
• 摩尔折射率: 98.1335 cm^3
• 极化性: 38.04404 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.8
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5