propan-2-yl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 757873
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H33N3O4/c1-15(2)26-19(24)21-8-5-17(6-9-21)22-7-3-4-16(14-22)18(23)20-10-12-25-13-11-20/h15-17H,3-14H2,1-2H3
• InChIKey: FRRRSMSRWNYFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: isopropyl 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): -2.8655636
• LogD (pH = 7.4): -1.4951012
• Log P: 0.48747122
• 摩尔折射率: 99.4194 cm^3
• 极化性: 38.901493 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4