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

• ChemBase编号: 740472
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)CC1CN(C(C)C)CCO1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-16(2)23-12-13-26-20(15-23)14-21(24)22-10-8-19(9-11-22)27-18-6-4-17(25-3)5-7-18/h4-7,16,19-20H,8-15H2,1-3H3
• InChIKey: CFCYFQGSEXJORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)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-(4-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: 4-isopropyl-2-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30271322
• LogD (pH = 7.4): 1.3200417
• Log P: 1.6547645
• 摩尔折射率: 104.7472 cm^3
• 极化性: 41.277218 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.0
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6