N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 450712
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(CC1)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1)NCc1ccccc1F
• InChI: InChI=1S/C27H31FN4O2/c28-26-7-2-1-5-22(26)19-31-27(33)21-8-10-24(11-9-21)32-16-12-23(13-17-32)30-15-4-18-34-25-6-3-14-29-20-25/h1-3,5-11,14,20,23,30H,4,12-13,15-19H2,(H,31,33)
• InChIKey: QMEJRWJUQNNJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• 别名: N-(2-fluorobenzyl)-4-(4-{[3-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.570496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14297383
• LogD (pH = 7.4): 0.519207
• Log P: 3.1528761
• 摩尔折射率: 132.7078 cm^3
• 极化性: 50.285873 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -6.12
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10