1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 840096
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnn(c1C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-17-18(15-24-25(17)2)16-26-12-8-19(9-13-26)30-22-14-20(29-3)6-7-21(22)23(28)27-10-4-5-11-27/h6-7,14-15,19H,4-5,8-13,16H2,1-3H3
• InChIKey: AIRHAEMXKNGSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64799035
• LogD (pH = 7.4): 1.1051626
• Log P: 1.7403938
• 摩尔折射率: 129.514 cm^3
• 极化性: 44.768253 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.64
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5