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

• ChemBase编号: 342748
• 分子式: C19H35N3O4
• 平均质量: 369.4989
• 单一同位素质量: 369.26275662
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCOCCO)CCC1)N1CCOCC1
• Canonical SMILES: OCCOCCN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H35N3O4/c23-11-15-26-12-8-20-6-3-18(4-7-20)22-5-1-2-17(16-22)19(24)21-9-13-25-14-10-21/h17-18,23H,1-16H2
• InChIKey: LYASUMLKPDVPMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.771333
• LogD (pH = 7.4): -3.6278775
• Log P: -0.8691748
• 摩尔折射率: 101.693 cm^3
• 极化性: 39.825024 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7