2-hydroxy-1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 316069
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CO)CC2)CCC1)N1CCOCC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H29N3O4/c21-13-16(22)18-6-3-15(4-7-18)20-5-1-2-14(12-20)17(23)19-8-10-24-11-9-19/h14-15,21H,1-13H2
• InChIKey: DKGKPTGMDGEATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1045394
• LogD (pH = 7.4): -3.810246
• Log P: -1.722451
• 摩尔折射率: 90.3306 cm^3
• 极化性: 35.16452 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.58
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3