4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 526133
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: C(=O)(N1CCN(C=O)CCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H38N4O2/c1-21-5-2-3-6-23(21)19-26-13-9-24(10-14-26)28-15-7-22(8-16-28)25(31)29-12-4-11-27(20-30)17-18-29/h2-3,5-6,20,22,24H,4,7-19H2,1H3
• InChIKey: CHRKZOKPZABXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0446453
• LogD (pH = 7.4): -1.5127896
• Log P: 1.2536652
• 摩尔折射率: 125.7867 cm^3
• 极化性: 48.524014 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 0.42
• LOG S: -0.35
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4