N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 793482
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1([nH]nc(c1)C)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H27FN4O/c1-15-12-19(24-23-15)14-25-10-8-16(9-11-25)4-7-20(26)22-13-17-2-5-18(21)6-3-17/h2-3,5-6,12,16H,4,7-11,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: OPICIWXPEMXMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.429539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3364916
• LogD (pH = 7.4): 1.4372791
• Log P: 2.2603872
• 摩尔折射率: 101.863 cm^3
• 极化性: 38.564526 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: 2.46
• LOG S: -4.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7