4-(2,2-dimethyl-3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propyl)morpholine

• ChemBase编号: 612111
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(CC(CN2CCOCC2)(C)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H35N3O/c1-19-5-4-6-20(15-19)16-22-7-9-23(10-8-22)17-21(2,3)18-24-11-13-25-14-12-24/h4-6,15H,7-14,16-18H2,1-3H3
• InChIKey: SDPIRNWIWVMHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propyl)morpholine
• IUPAC传统名: 4-(2,2-dimethyl-3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propyl)morpholine
• 别名: 4-{2,2-dimethyl-3-[4-(3-methylbenzyl)-1-piperazinyl]propyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5283813
• LogD (pH = 7.4): 1.68224
• Log P: 3.1069624
• 摩尔折射率: 106.4103 cm^3
• 极化性: 41.722694 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.47
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6