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

• ChemBase编号: 786755
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COCCOC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H35N3O4/c1-26-13-14-27-16-19(24)21-11-6-18(7-12-21)23-10-4-5-17(15-23)20(25)22-8-2-3-9-22/h17-18H,2-16H2,1H3
• InChIKey: VGMYCUHKKOCZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(2-methoxyethoxy)acetyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.818956
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8840907
• LogD (pH = 7.4): -2.589798
• Log P: -0.50200206
• 摩尔折射率: 104.5918 cm^3
• 极化性: 40.73655 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7