N,N-dimethyl-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 791002
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H32N4O3/c1-19(2)18(24)21-8-5-16(6-9-21)22-7-3-4-15(14-22)17(23)20-10-12-25-13-11-20/h15-16H,3-14H2,1-2H3
• InChIKey: BFRCXBFDEFXYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.167533
• LogD (pH = 7.4): -2.8560302
• Log P: -0.7913963
• 摩尔折射率: 97.0985 cm^3
• 极化性: 37.497513 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2