4-{1-[3-(4-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepan-2-one

• ChemBase编号: 625172
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C2CCN(c3cc(c4ccc(cc4)C)ccc3)CC2)CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O/c1-18-6-8-19(9-7-18)20-4-2-5-22(16-20)25-14-10-21(11-15-25)26-13-3-12-24-23(27)17-26/h2,4-9,16,21H,3,10-15,17H2,1H3,(H,24,27)
• InChIKey: OYKVXSNPSLROSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.601672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59710366
• LogD (pH = 7.4): 2.3687181
• Log P: 3.0518942
• 摩尔折射率: 111.815 cm^3
• 极化性: 43.933052 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3