2-fluoro-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 596780
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C26H29FN4O/c27-25-8-2-1-7-24(25)26(32)30-22-9-11-23(12-10-22)31-17-13-21(14-18-31)29-16-4-6-20-5-3-15-28-19-20/h1-3,5,7-12,15,19,21,29H,4,6,13-14,16-18H2,(H,30,32)
• InChIKey: AMQCCAHZNYHIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[3-(3-pyridinyl)propyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.164616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71402466
• LogD (pH = 7.4): 1.499233
• Log P: 4.199665
• 摩尔折射率: 128.2046 cm^3
• 极化性: 47.874523 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -6.04
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8