1-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 493401
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(nc(on1)CN1CCC(N2CCC(=O)NCC2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C25H35N5O2/c1-19-4-6-20(7-5-19)25(11-2-3-12-25)24-27-23(32-28-24)18-29-14-8-21(9-15-29)30-16-10-22(31)26-13-17-30/h4-7,21H,2-3,8-18H2,1H3,(H,26,31)
• InChIKey: HJAJWXIWEOFVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1444645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29239115
• LogD (pH = 7.4): 1.3871706
• Log P: 3.2258186
• 摩尔折射率: 136.886 cm^3
• 极化性: 48.2495 Å^3
• 极化表面积: 74.5 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: 2.83
• LOG S: -2.44
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5