N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 664540
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-13-9-17(22-21-13)18(24)20-10-14-5-4-8-23(11-14)12-15-6-2-3-7-16(15)19/h2-3,6-7,9,14H,4-5,8,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: FUMZSZVCXCVZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.883499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.71707946
• LogD (pH = 7.4): 1.0506977
• Log P: 1.6991562
• 摩尔折射率: 93.1888 cm^3
• 极化性: 34.686165 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5