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

• ChemBase编号: 566113
• 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)c1ncccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H29FN4O/c26-23-10-2-1-8-21(23)17-28-25(31)13-12-20-7-5-15-29(18-20)19-22-9-6-16-30(22)24-11-3-4-14-27-24/h1-4,6,8-11,14,16,20H,5,7,12-13,15,17-19H2,(H,28,31)
• InChIKey: PHVRCUWRYUBLOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2837744
• LogD (pH = 7.4): 3.017627
• Log P: 4.2410903
• 摩尔折射率: 131.4161 cm^3
• 极化性: 46.398533 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: -5.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8