1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 691083
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(N1CCC(=O)NCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H36N4O2/c1-19-4-2-3-5-21(19)18-26-12-8-22(9-13-26)27-14-6-20(7-15-27)24(30)28-16-10-23(29)25-11-17-28/h2-5,20,22H,6-18H2,1H3,(H,25,29)
• InChIKey: RTKGHZCGCFMDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-1,4-diazepan-5-one
• 别名: 1-{[1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.394832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1697154
• LogD (pH = 7.4): -1.637859
• Log P: 1.1285948
• 摩尔折射率: 120.6244 cm^3
• 极化性: 46.681416 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.71
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4