{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine

• ChemBase编号: 372932
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CC1CN(CCC1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CC1CCCN(C1)C)C
• InChI: InChI=1S/C19H27FN4O/c1-23-8-4-5-14(11-23)12-24(2)13-15-10-21-22-19(15)17-7-6-16(25-3)9-18(17)20/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,21,22)
• InChIKey: PVTJWDDOPXAOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.2082405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6553998
• LogD (pH = 7.4): -0.0044648023
• Log P: 2.7658966
• 摩尔折射率: 99.9022 cm^3
• 极化性: 39.152008 Å^3
• 极化表面积: 44.39 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: 3.18
• LOG S: -3.43
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6