1-(carbamoylmethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 629252
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CCNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C18H28N4O2/c1-21(2)16-5-3-14(4-6-16)7-10-20-18(24)15-8-11-22(12-9-15)13-17(19)23/h3-6,15H,7-13H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: DRHSSQGNLJDDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.72231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4648194
• LogD (pH = 7.4): 0.19931613
• Log P: 0.47223243
• 摩尔折射率: 96.7919 cm^3
• 极化性: 36.780136 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.07
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7