4-{4-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylphenyl}morpholine

• ChemBase编号: 847232
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1C(CCCOC)CCCC1)c1cc(c(N2CCOCC2)cc1)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-17-16-18(8-9-20(17)22-11-14-26-15-12-22)21(24)23-10-4-3-6-19(23)7-5-13-25-2/h8-9,16,19H,3-7,10-15H2,1-2H3
• InChIKey: GDTXTDGBOURRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylphenyl}morpholine
• IUPAC传统名: 4-{4-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylphenyl}morpholine
• 别名: 4-(4-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-methylphenyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1146808
• LogD (pH = 7.4): 3.1146832
• Log P: 3.1146832
• 摩尔折射率: 105.8398 cm^3
• 极化性: 39.93017 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6