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

• ChemBase编号: 782938
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1c([nH]cc1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25FN4O/c20-17-4-1-16(2-5-17)13-23-19(25)6-3-15-7-11-24(12-8-15)14-18-21-9-10-22-18/h1-2,4-5,9-10,15H,3,6-8,11-14H2,(H,21,22)(H,23,25)
• InChIKey: GKCVDQMBQFYLQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.013035785
• LogD (pH = 7.4): 1.508422
• Log P: 1.8595283
• 摩尔折射率: 95.9884 cm^3
• 极化性: 36.81227 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: 1.41
• LOG S: -2.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7