4-[2,2-dimethyl-3-(4-methyl-3-phenylpiperazin-1-yl)propyl]morpholine

• ChemBase编号: 557638
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(CN(CC(CN2CCOCC2)(C)C)CC1)c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N3O/c1-20(2,16-22-11-13-24-14-12-22)17-23-10-9-21(3)19(15-23)18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3
• InChIKey: BWJDYMSFGZOGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-3-(4-methyl-3-phenylpiperazin-1-yl)propyl]morpholine
• IUPAC传统名: 4-[2,2-dimethyl-3-(4-methyl-3-phenylpiperazin-1-yl)propyl]morpholine
• 别名: 4-[2,2-dimethyl-3-(4-methyl-3-phenylpiperazin-1-yl)propyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9203845
• LogD (pH = 7.4): 1.2079256
• Log P: 2.6533082
• 摩尔折射率: 101.0393 cm^3
• 极化性: 39.955887 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: 1.65
• LOG S: -2.02
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5