1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 432241
• 分子式: C25H29FN4
• 平均质量: 404.5229632
• 单一同位素质量: 404.23762517
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H29FN4/c1-29(16-21-15-27-28-25(21)20-8-4-9-22(26)12-20)23-10-5-11-30(17-23)24-13-18-6-2-3-7-19(18)14-24/h2-4,6-9,12,15,23-24H,5,10-11,13-14,16-17H2,1H3,(H,27,28)
• InChIKey: QUHUHXPBWRLIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.416936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0524412
• LogD (pH = 7.4): 2.512672
• Log P: 4.9916034
• 摩尔折射率: 120.8464 cm^3
• 极化性: 47.21519 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -4.0
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5