1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 467197
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H34N4O2/c1-4-28-19(3)23(18(2)25-28)17-26-15-11-22(12-16-26)30-21-9-7-20(8-10-21)24(29)27-13-5-6-14-27/h7-10,22H,4-6,11-17H2,1-3H3
• InChIKey: OPTWGBIGBCEJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1-ethyl-3,5-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): -0.19288784
• LogD (pH = 7.4): 1.5803674
• Log P: 2.386243
• 摩尔折射率: 132.3909 cm^3
• 极化性: 45.844242 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5