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

• ChemBase编号: 743911
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(N1CCN(CCC1)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H40N4O/c1-21-6-3-4-7-23(21)20-27-14-10-24(11-15-27)28-16-8-22(9-17-28)25(30)29-13-5-12-26(2)18-19-29/h3-4,6-7,22,24H,5,8-20H2,1-2H3
• InChIKey: UKYSACDUMJVSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.634757
• LogD (pH = 7.4): -1.3460721
• Log P: 2.0754695
• 摩尔折射率: 126.006 cm^3
• 极化性: 48.86471 Å^3
• 极化表面积: 30.03 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: 1.53
• LOG S: -0.62
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4