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

• ChemBase编号: 821956
• 分子式: C18H23ClN2OS
• 平均质量: 350.90602
• 单一同位素质量: 350.12196205
• SMILES: n1c(sc(c1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2OS/c1-14-20-10-17(23-14)11-21-7-3-6-18(12-21,13-22)9-15-4-2-5-16(19)8-15/h2,4-5,8,10,22H,3,6-7,9,11-13H2,1H3
• InChIKey: FFNLPYFQEALXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56965846
• LogD (pH = 7.4): 2.338621
• Log P: 3.3239255
• 摩尔折射率: 96.3211 cm^3
• 极化性: 37.39414 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: -3.55
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5