N-[(1R,2S)-2-phenylcyclohexyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 379821
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: N1(c2nnc(OCC(=O)N[C@H]3[C@H](c4ccccc4)CCCC3)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H32N6O2/c34-26(29-23-11-5-4-10-22(23)21-8-2-1-3-9-21)20-35-27-14-13-25(30-31-27)33-18-16-32(17-19-33)24-12-6-7-15-28-24/h1-3,6-9,12-15,22-23H,4-5,10-11,16-20H2,(H,29,34)/t22-,23+/m0/s1
• InChIKey: CBJPFRMUSUPTIB-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclohexyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclohexyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[(1R*,2S*)-2-phenylcyclohexyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.73348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3552566
• LogD (pH = 7.4): 4.1809354
• Log P: 4.22288
• 摩尔折射率: 138.3727 cm^3
• 极化性: 51.64382 Å^3
• 极化表面积: 83.48 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: 1
• Log P: 3.63
• LOG S: -7.56
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 7