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

• ChemBase编号: 743490
• 分子式: C18H23ClN2OS
• 平均质量: 350.90602
• 单一同位素质量: 350.12196205
• SMILES: n1c(sc(c1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(s1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2OS/c1-14-20-11-16(23-14)12-21-8-6-18(13-22,7-9-21)10-15-4-2-3-5-17(15)19/h2-5,11,22H,6-10,12-13H2,1H3
• InChIKey: DDDAJSWYJJXLDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47187802
• LogD (pH = 7.4): 2.2447193
• Log P: 3.168018
• 摩尔折射率: 96.4751 cm^3
• 极化性: 37.394672 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: 3.19
• LOG S: -3.09
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5