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

• ChemBase编号: 737746
• 分子式: C27H40N6O3
• 平均质量: 496.6449
• 单一同位素质量: 496.31618917
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C27H40N6O3/c1-5-33-21(4)25(20(3)29-33)19-28-23-11-13-30(14-12-23)24-9-7-22(8-10-24)26(34)31-15-17-32(18-16-31)27(35)36-6-2/h7-10,23,28H,5-6,11-19H2,1-4H3
• InChIKey: RTCMKMZLRXGYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2151462
• LogD (pH = 7.4): 0.06318151
• Log P: 1.9132259
• 摩尔折射率: 154.2141 cm^3
• 极化性: 53.746357 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 2.98
• LOG S: -7.08
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5