methyl 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}benzoate

• ChemBase编号: 787984
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-20(25)15-5-2-4-14(12-15)19(24)23-11-3-6-18(13-23)22-17-9-7-16(21)8-10-17/h2,4-5,7-10,12,18,22H,3,6,11,13H2,1H3
• InChIKey: VYEABNRCGNVWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0986552
• LogD (pH = 7.4): 3.156688
• Log P: 3.1574807
• 摩尔折射率: 98.6655 cm^3
• 极化性: 36.477978 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4