1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 584317
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H25N3O/c1-23-19-12-16-4-2-3-15(16)11-17(19)13-22-9-6-14(7-10-22)18-5-8-20-21-18/h5,8,11-12,14H,2-4,6-7,9-10,13H2,1H3,(H,20,21)
• InChIKey: MJSOKUZZIGKXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6308894
• LogD (pH = 7.4): 2.3894126
• Log P: 3.4699132
• 摩尔折射率: 94.0202 cm^3
• 极化性: 35.65573 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.97
• LOG S: -3.0
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4