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

• ChemBase编号: 741921
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cnn(c1C)C)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-18-20(16-24-25(18)2)17-26-14-10-22(11-15-26)29-21-8-6-19(7-9-21)23(28)27-12-4-3-5-13-27/h6-9,16,22H,3-5,10-15,17H2,1-2H3
• InChIKey: SLSZUKMFLPAYRA-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-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.34
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.1217451
• LogD (pH = 7.4): 1.6421217
• Log P: 2.3426337
• 摩尔折射率: 127.6518 cm^3
• 极化性: 44.083138 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
• 质子受体: 4