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

• ChemBase编号: 694943
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(N1CCCCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H39N3O/c1-21-8-4-5-9-23(21)20-26-16-12-24(13-17-26)27-18-10-22(11-19-27)25(29)28-14-6-2-3-7-15-28/h4-5,8-9,22,24H,2-3,6-7,10-20H2,1H3
• InChIKey: QFAUZNOONDOKAP-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)azepane
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane
• 别名: 4-(1-azepanylcarbonyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8349859
• LogD (pH = 7.4): 0.69687027
• Log P: 3.463325
• 摩尔折射率: 121.8335 cm^3
• 极化性: 47.341595 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4