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

• ChemBase编号: 335509
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: n1c(noc1CN1CCC(CC2OCCCC2)(CC1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl)CC1CCCCO1
• InChI: InChI=1S/C21H28ClN3O3/c22-17-6-4-16(5-7-17)20-23-19(28-24-20)14-25-10-8-21(15-26,9-11-25)13-18-3-1-2-12-27-18/h4-7,18,26H,1-3,8-15H2
• InChIKey: ALMYGAADXBDJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• 别名: [1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.631751
• LogD (pH = 7.4): 3.192226
• Log P: 3.4578826
• 摩尔折射率: 120.7932 cm^3
• 极化性: 42.916866 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6