ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 522579
• 分子式: C27H40N6O3
• 平均质量: 496.6449
• 单一同位素质量: 496.31618917
• SMILES: n1(nc(cc1C)C)CCN(C1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C27H40N6O3/c1-5-36-27(35)32-17-15-31(16-18-32)26(34)23-6-8-25(9-7-23)30-12-10-24(11-13-30)29(4)14-19-33-22(3)20-21(2)28-33/h6-9,20,24H,5,10-19H2,1-4H3
• InChIKey: WXMJYGZBBCWNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3185643
• LogD (pH = 7.4): 0.09613742
• Log P: 2.0167136
• 摩尔折射率: 154.2366 cm^3
• 极化性: 53.75018 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.15
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6