N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 355254
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C25H29FN4O/c1-28(25(31)22-4-2-5-24(18-22)30-14-3-13-27-30)19-21-11-16-29(17-12-21)15-10-20-6-8-23(26)9-7-20/h2-9,13-14,18,21H,10-12,15-17,19H2,1H3
• InChIKey: VXFGKUKTSYPLNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8277587
• LogD (pH = 7.4): 2.4459195
• Log P: 4.0003
• 摩尔折射率: 123.1446 cm^3
• 极化性: 46.776096 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7