4-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-4-yl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 338463
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: C1CCN(CC1)CCN1CCC(=CC1)c1cnn(c1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4/c1-4-10-26(11-5-1)14-15-27-12-8-20(9-13-27)23-18-25-28(19-23)24-16-21-6-2-3-7-22(21)17-24/h2-3,6-8,18-19,24H,1,4-5,9-17H2
• InChIKey: FAYOBYCZJSZKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-4-yl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(2,3-dihydro-1H-inden-2-yl)pyrazol-4-yl]-1-[2-(piperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-4-yl]-1-(2-piperidin-1-ylethyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2371333
• LogD (pH = 7.4): 1.6161729
• Log P: 3.7600806
• 摩尔折射率: 128.8816 cm^3
• 极化性: 44.855362 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.99
• LOG S: -4.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5