4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-N-propylpiperidine-1-carboxamide

• ChemBase编号: 616282
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C(=O)(C1CN(C2CCN(C(=O)NCCC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H34N4O3/c1-2-7-20-19(25)22-9-5-17(6-10-22)23-8-3-4-16(15-23)18(24)21-11-13-26-14-12-21/h16-17H,2-15H2,1H3,(H,20,25)
• InChIKey: BUUKJDNMEYMJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-N-propylpiperidine-1-carboxamide
• 别名: 3-(morpholin-4-ylcarbonyl)-N-propyl-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.482176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5118787
• LogD (pH = 7.4): -2.2003758
• Log P: -0.13574202
• 摩尔折射率: 101.4744 cm^3
• 极化性: 39.33313 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.11
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4