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

• ChemBase编号: 424797
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(CC1)NCCc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccccn1)NCc1ccccc1F
• InChI: InChI=1S/C26H29FN4O/c27-25-7-2-1-5-21(25)19-30-26(32)20-8-10-24(11-9-20)31-17-13-23(14-18-31)29-16-12-22-6-3-4-15-28-22/h1-11,15,23,29H,12-14,16-19H2,(H,30,32)
• InChIKey: BJFAZFOCMLVYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27138165
• LogD (pH = 7.4): 1.1126305
• Log P: 3.4918246
• 摩尔折射率: 126.08 cm^3
• 极化性: 47.68766 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: 3.28
• LOG S: -6.34
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8