1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 382165
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: O1c2c(CC1(C)C)cc(CN1CC(c3[nH]ncc3)CCC1)cc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H25N3O/c1-19(2)11-16-10-14(5-6-18(16)23-19)12-22-9-3-4-15(13-22)17-7-8-20-21-17/h5-8,10,15H,3-4,9,11-13H2,1-2H3,(H,20,21)
• InChIKey: CFYAHQCOCWWVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22757964
• LogD (pH = 7.4): 1.3841028
• Log P: 2.9529889
• 摩尔折射率: 93.7592 cm^3
• 极化性: 35.73444 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.29
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3