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

• ChemBase编号: 592316
• 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)OCCCC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H35N3O4/c1-2-3-13-27-20(25)22-9-6-18(7-10-22)23-8-4-5-17(16-23)19(24)21-11-14-26-15-12-21/h17-18H,2-16H2,1H3
• InChIKey: OTFKNMFPXYEMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: butyl 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): -2.3150475
• LogD (pH = 7.4): -0.94458526
• Log P: 1.0379872
• 摩尔折射率: 104.1256 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.7
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6