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

• ChemBase编号: 651058
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(c2ncccc2C)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H32N4O/c1-17-5-4-6-20-18(17)23-9-7-21(8-10-23)15-19(2,3)16-22-11-13-24-14-12-22/h4-6H,7-16H2,1-3H3
• InChIKey: HWHJTFBEPIIZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1160216
• LogD (pH = 7.4): 1.6123365
• Log P: 2.6503947
• 摩尔折射率: 100.4528 cm^3
• 极化性: 38.56753 Å^3
• 极化表面积: 31.84 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: 2.02
• LOG S: -2.34
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5