N,N-dimethyl-4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 635598
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)18-7-9-20(10-8-18)24-21-6-5-13-27(16-21)22(28)19-11-14-26(15-12-19)23(29)25(3)4/h7-10,17,19,21,24H,5-6,11-16H2,1-4H3
• InChIKey: JYRKKOANGDFNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1655536
• LogD (pH = 7.4): 2.228597
• Log P: 2.2294633
• 摩尔折射率: 118.4117 cm^3
• 极化性: 44.791553 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.32
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3