4-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 548294
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C(=O)(N1CCC(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H29FN4O2/c1-23(2)20(27)24-12-9-15(10-13-24)19(26)25-11-3-4-18(14-25)22-17-7-5-16(21)6-8-17/h5-8,15,18,22H,3-4,9-14H2,1-2H3
• InChIKey: MIYNQECKERZJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-({3-[(4-fluorophenyl)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): 1.0903978
• LogD (pH = 7.4): 1.1266733
• Log P: 1.127156
• 摩尔折射率: 104.4373 cm^3
• 极化性: 39.040478 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.36
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3