1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 835351
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cnn(c1C)C)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-19(15-23-24(17)2)16-25-13-9-21(10-14-25)28-20-7-5-18(6-8-20)22(27)26-11-3-4-12-26/h5-8,15,21H,3-4,9-14,16H2,1-2H3
• InChIKey: HSZSHTJCHUSHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5663137
• LogD (pH = 7.4): 1.197553
• Log P: 1.8980651
• 摩尔折射率: 123.0508 cm^3
• 极化性: 42.24199 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.98
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5