1-{4-[4-(3-hydroxyazetidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one

• ChemBase编号: 390916
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(C1)O
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CC(C1)O
• InChI: InChI=1S/C19H26N2O5/c1-25-11-8-18(23)20-9-6-17(7-10-20)26-16-4-2-14(3-5-16)19(24)21-12-15(22)13-21/h2-5,15,17,22H,6-13H2,1H3
• InChIKey: RSBKBQCRADFXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-hydroxyazetidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{4-[4-(3-hydroxyazetidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37170142
• LogD (pH = 7.4): -0.37170127
• Log P: -0.37170124
• 摩尔折射率: 96.2616 cm^3
• 极化性: 37.054867 Å^3
• 极化表面积: 79.31 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: 1
• Log P: -0.47
• LOG S: -2.75
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6