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

• ChemBase编号: 717220
• 分子式: C26H38N6O3
• 平均质量: 482.61832
• 单一同位素质量: 482.30053911
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C26H38N6O3/c1-4-35-26(34)31-17-15-30(16-18-31)25(33)22-5-7-24(8-6-22)29-12-9-23(10-13-29)27-11-14-32-21(3)19-20(2)28-32/h5-8,19,23,27H,4,9-18H2,1-3H3
• InChIKey: VXUINGOXIOJROO-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]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5765848
• LogD (pH = 7.4): -0.73612094
• Log P: 1.6336657
• 摩尔折射率: 148.9419 cm^3
• 极化性: 51.911934 Å^3
• 极化表面积: 82.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.84
• 极化表面积: 82.94 Å^2