4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 535584
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(C)cccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H35N3O2/c1-19-5-2-3-6-20(19)17-24-11-8-22(9-12-24)26-10-4-7-21(18-26)23(27)25-13-15-28-16-14-25/h2-3,5-6,21-22H,4,7-18H2,1H3
• InChIKey: ODICJQYCWSVWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-(2-methylbenzyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.288582
• LogD (pH = 7.4): -0.90827656
• Log P: 2.1057973
• 摩尔折射率: 114.011 cm^3
• 极化性: 44.327232 Å^3
• 极化表面积: 36.02 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: 2.8
• LOG S: -4.4
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4