2-(2,4-difluorophenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 416137
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)C(Oc1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)N1CCC(CC1)CN1CCOCC1)C
• InChI: InChI=1S/C19H26F2N2O3/c1-14(26-18-3-2-16(20)12-17(18)21)19(24)23-6-4-15(5-7-23)13-22-8-10-25-11-9-22/h2-3,12,14-15H,4-11,13H2,1H3
• InChIKey: UJHXZEKBHPSPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 4-({1-[2-(2,4-difluorophenoxy)propanoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.287487
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2828833
• LogD (pH = 7.4): 1.4614898
• Log P: 2.057042
• 摩尔折射率: 94.4917 cm^3
• 极化性: 36.325886 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: 1.8
• LOG S: -3.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5