methyl 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridine-3-carboxylate

• ChemBase编号: 669945
• 分子式: C23H27FN4O3
• 平均质量: 426.4838832
• 单一同位素质量: 426.20671896
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4O3/c1-31-23(30)17-4-9-21(25-15-17)22(29)28-10-2-3-20(16-28)27-13-11-26(12-14-27)19-7-5-18(24)6-8-19/h4-9,15,20H,2-3,10-14,16H2,1H3
• InChIKey: QXAUWRYEKXQCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridine-3-carboxylate
• 别名: methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0141636
• LogD (pH = 7.4): 2.5562603
• Log P: 2.808044
• 摩尔折射率: 116.4215 cm^3
• 极化性: 43.76512 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.24
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4