N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide

• ChemBase编号: 424055
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CNC(=O)c3ccc(cc3)F)CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H29FN4O/c1-18-13-19(2)30(28-18)24-7-3-5-20(14-24)16-29-12-4-6-21(17-29)15-27-25(31)22-8-10-23(26)11-9-22/h3,5,7-11,13-14,21H,4,6,12,15-17H2,1-2H3,(H,27,31)
• InChIKey: SSJIGCIYPKPPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide
• IUPAC传统名: N-[(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide
• 别名: N-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.762904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7344096
• LogD (pH = 7.4): 2.3880193
• Log P: 3.8604507
• 摩尔折射率: 123.1353 cm^3
• 极化性: 46.689095 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6