1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 417145
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: n1n(c(cc1C)C)CCCN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H27N3/c1-17-16-18(2)24(22-17)13-5-12-23-14-10-21(11-15-23)9-8-19-6-3-4-7-20(19)21/h3-4,6-9,16H,5,10-15H2,1-2H3
• InChIKey: GZCVGSFIXCFORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(3,5-dimethylpyrazol-1-yl)propyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24204469
• LogD (pH = 7.4): 1.0209472
• Log P: 3.1523519
• 摩尔折射率: 113.2034 cm^3
• 极化性: 38.5301 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.16
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4