1-cyclobutanecarbonyl-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide

• ChemBase编号: 718624
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(Cc2ccc(N(C)C)cc2)C)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H33N3O2/c1-16(15-17-7-9-20(10-8-17)24(2)3)23-21(26)18-11-13-25(14-12-18)22(27)19-5-4-6-19/h7-10,16,18-19H,4-6,11-15H2,1-3H3,(H,23,26)
• InChIKey: NXMOFZXHYAXCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.922603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5681183
• LogD (pH = 7.4): 2.667598
• Log P: 2.669026
• 摩尔折射率: 109.5753 cm^3
• 极化性: 41.890015 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6