4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 500278
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C25H36N6O2/c1-18-17-19(2)31(29-18)16-13-26-21-10-14-30(15-11-21)22-8-6-20(7-9-22)24(32)28-23-5-3-4-12-27-25(23)33/h6-9,17,21,23,26H,3-5,10-16H2,1-2H3,(H,27,33)(H,28,32)/t23-/m0/s1
• InChIKey: MBQORXVSVYLVMX-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8933488
• LogD (pH = 7.4): -1.0528684
• Log P: 1.3169159
• 摩尔折射率: 142.0425 cm^3
• 极化性: 49.36788 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -5.22
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7