N-[(2-fluorophenyl)methyl]-3-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 356719
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1c(c[nH]c1C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H27FN4O/c1-15-22-12-18(24-15)14-25-10-4-5-16(13-25)8-9-20(26)23-11-17-6-2-3-7-19(17)21/h2-3,6-7,12,16H,4-5,8-11,13-14H2,1H3,(H,22,24)(H,23,26)
• InChIKey: SDEFDAUMHBFJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.426692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0864435
• LogD (pH = 7.4): 1.5099443
• Log P: 2.0688522
• 摩尔折射率: 100.5029 cm^3
• 极化性: 38.57334 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7