4-(2-methyl-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 621119
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(CN2CCN(Cc3c(C)cccc3)CC2)(C)C)CCOCC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N3O/c1-18-6-4-5-7-19(18)16-21-8-10-22(11-9-21)17-20(2,3)23-12-14-24-15-13-23/h4-7H,8-17H2,1-3H3
• InChIKey: PRKWCUGBZXAVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-2-yl)morpholine
• 别名: 4-{1,1-dimethyl-2-[4-(2-methylbenzyl)-1-piperazinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6793754
• LogD (pH = 7.4): 1.1233052
• Log P: 2.7724793
• 摩尔折射率: 101.8426 cm^3
• 极化性: 39.877064 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.18
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5