4-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)morpholine

• ChemBase编号: 522737
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H29N3O2/c1-19-4-2-5-20(16-19)18-24-8-10-26(11-9-24)23(27)21-6-3-7-22(17-21)25-12-14-28-15-13-25/h2-7,16-17H,8-15,18H2,1H3
• InChIKey: SPOLVZIUAHWTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)morpholine
• 别名: 4-(3-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}phenyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6808239
• LogD (pH = 7.4): 3.0829868
• Log P: 3.2457957
• 摩尔折射率: 114.1368 cm^3
• 极化性: 42.99322 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4