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

• ChemBase编号: 362399
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: c1(ncc(s1)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(s1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O2S/c1-28-21-9-5-6-19(14-21)15-24(18-27)10-12-26(13-11-24)17-22-16-25-23(29-22)20-7-3-2-4-8-20/h2-9,14,16,27H,10-13,15,17-18H2,1H3
• InChIKey: AXPOMDJCMUISRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3785676
• LogD (pH = 7.4): 3.1168559
• Log P: 4.3080077
• 摩尔折射率: 128.7944 cm^3
• 极化性: 46.573265 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: 4.0
• LOG S: -4.25
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6