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

• ChemBase编号: 657896
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4/c1-3-10-26-15-20(17(2)24-26)14-23-21-9-6-11-25(16-21)22-12-18-7-4-5-8-19(18)13-22/h3-5,7-8,15,21-23H,1,6,9-14,16H2,2H3
• InChIKey: WTIXBAKNOFSIGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.012851481
• LogD (pH = 7.4): 1.5388218
• Log P: 3.4190736
• 摩尔折射率: 119.5413 cm^3
• 极化性: 41.823555 Å^3
• 极化表面积: 33.09 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: 3.33
• LOG S: -4.38
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6