(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 734853
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cnccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccnc2)CN(C1)Cc1ccncc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H28N6O2/c30-23(27-9-5-21-11-26-17-28-21)20-10-19(16-31-22-2-1-6-25-12-22)14-29(15-20)13-18-3-7-24-8-4-18/h1-4,6-8,11-12,17,19-20H,5,9-10,13-16H2,(H,26,28)(H,27,30)/t19-,20+/m0/s1
• InChIKey: ITXGFNDHZXDYFU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-pyridinylmethyl)-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.097847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3198135
• LogD (pH = 7.4): -0.7801837
• Log P: 0.35353956
• 摩尔折射率: 117.5397 cm^3
• 极化性: 45.631588 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.85
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 9