4-({1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 860361
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(C(=O)N2CCC(CN3CCOCC3)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c1-17-2-4-19(5-3-17)21(8-9-21)20(24)23-10-6-18(7-11-23)16-22-12-14-25-15-13-22/h2-5,18H,6-16H2,1H3
• InChIKey: YDJINUUVTBACRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32908082
• LogD (pH = 7.4): 2.073454
• Log P: 2.669006
• 摩尔折射率: 100.6393 cm^3
• 极化性: 39.114502 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4