2-methyl-1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 636412
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-4-6-18(15-16)25-17-7-9-21(10-8-17)19(23)20(2,3)22-11-13-24-14-12-22/h4-6,15,17H,7-14H2,1-3H3
• InChIKey: MJYNGJUTYUALJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• 别名: 4-{1,1-dimethyl-2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

Provided by Chembridge

• LOG S: -4.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.01

JChem

• 摩尔折射率: 98.9954 cm^3
• 极化性: 38.67899 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.36193
• LogD (pH = 7.4): 2.2211876
• Log P: 2.2572246