(1-methyl-1H-imidazol-2-yl)[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol

• ChemBase编号: 495420
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(nc(on1)CN1CCC(C(c2n(ccn2)C)O)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C25H33N5O2/c1-18-5-7-20(8-6-18)25(11-3-4-12-25)24-27-21(32-28-24)17-30-14-9-19(10-15-30)22(31)23-26-13-16-29(23)2/h5-8,13,16,19,22,31H,3-4,9-12,14-15,17H2,1-2H3
• InChIKey: WATVEQPIMHKZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6350667
• LogD (pH = 7.4): 4.053403
• Log P: 4.1227813
• 摩尔折射率: 135.9797 cm^3
• 极化性: 47.663372 Å^3
• 极化表面积: 80.21 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: 7
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.16
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6