methyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 775546
• 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)OC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: COC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H29N3O4/c1-23-17(22)19-7-4-15(5-8-19)20-6-2-3-14(13-20)16(21)18-9-11-24-12-10-18/h14-15H,2-13H2,1H3
• InChIKey: IHSMUHWBFRALMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: methyl 3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6389465
• LogD (pH = 7.4): -2.2684844
• Log P: -0.28591177
• 摩尔折射率: 90.252 cm^3
• 极化性: 35.2345 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.42
• LOG S: -2.03
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3