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

• ChemBase编号: 326555
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1c[nH]nc1c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C25H31FN4/c1-29-14-11-21(12-15-29)18-30(16-13-20-5-3-2-4-6-20)19-23-17-27-28-25(23)22-7-9-24(26)10-8-22/h2-10,17,21H,11-16,18-19H2,1H3,(H,27,28)
• InChIKey: APDXUFJBTZIMSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.874467
• LogD (pH = 7.4): 0.281664
• Log P: 4.8951454
• 摩尔折射率: 122.9054 cm^3
• 极化性: 48.031857 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.38
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8