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

• ChemBase编号: 816339
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: n1(nccc1C)CCCN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1ccnn1CCCN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H25N3/c1-17-8-12-21-23(17)14-4-13-22-15-10-20(11-16-22)9-7-18-5-2-3-6-19(18)20/h2-3,5-9,12H,4,10-11,13-16H2,1H3
• InChIKey: HVYVSHOPSYCDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(5-methyl-1H-pyrazol-1-yl)propyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(5-methylpyrazol-1-yl)propyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[3-(5-methyl-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): -0.3723403
• LogD (pH = 7.4): 0.8876524
• Log P: 3.0209816
• 摩尔折射率: 108.6119 cm^3
• 极化性: 36.767025 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: 3.62
• LOG S: -4.48
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4