N-{3-[(diethylamino)methyl]phenyl}-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 702693
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N1CCC(CC1)N1CCOCC1)CC
• InChI: InChI=1S/C21H34N4O2/c1-3-23(4-2)17-18-6-5-7-19(16-18)22-21(26)25-10-8-20(9-11-25)24-12-14-27-15-13-24/h5-7,16,20H,3-4,8-15,17H2,1-2H3,(H,22,26)
• InChIKey: PGVHDRDQYBKIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(diethylamino)methyl]phenyl}-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{3-[(diethylamino)methyl]phenyl}-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-{3-[(diethylamino)methyl]phenyl}-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.33907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2929587
• LogD (pH = 7.4): -0.1153716
• Log P: 1.7880812
• 摩尔折射率: 111.9566 cm^3
• 极化性: 42.567314 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6