N-[(2-fluorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 659047
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: n1(c(CN2CC(CCC(=O)NCc3c(F)cccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H29FN4O/c26-24-10-2-1-7-21(24)16-28-25(31)12-11-20-6-4-14-29(18-20)19-23-9-5-15-30(23)22-8-3-13-27-17-22/h1-3,5,7-10,13,15,17,20H,4,6,11-12,14,16,18-19H2,(H,28,31)
• InChIKey: JGLZTFNAPGOMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorobenzyl)-3-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.102131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5615686
• LogD (pH = 7.4): 2.3963847
• Log P: 3.646633
• 摩尔折射率: 131.1026 cm^3
• 极化性: 47.07511 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8