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

• ChemBase编号: 701359
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)23-12-13-25-19(15-23)14-21(24)22-10-8-18(9-11-22)26-20-7-5-4-6-17(20)3/h4-7,16,18-19H,8-15H2,1-3H3
• InChIKey: DQQAINSDNZREPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 4-isopropyl-2-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36837944
• LogD (pH = 7.4): 1.9911343
• Log P: 2.3258572
• 摩尔折射率: 103.3252 cm^3
• 极化性: 40.521313 Å^3
• 极化表面积: 42.01 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: 2.9
• LOG S: -4.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5