(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 393339
• 分子式: C22H23ClN2O4S
• 平均质量: 446.94702
• 单一同位素质量: 446.10670591
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)C(c1cccs1)O)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H23ClN2O4S/c1-13-17(11-25-6-4-14(5-7-25)21(26)20-3-2-8-30-20)24-22(29-13)15-9-18-19(10-16(15)23)28-12-27-18/h2-3,8-10,14,21,26H,4-7,11-12H2,1H3
• InChIKey: XOEJHKAIEOFVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0221372
• LogD (pH = 7.4): 3.5903525
• Log P: 3.8653975
• 摩尔折射率: 125.3259 cm^3
• 极化性: 45.29039 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.32
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5