N-[(1S,2R)-2-phenylcyclopropyl]-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 542579
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1nc(cn1C1CCN(C(=O)N[C@@H]2[C@H](C2)c2ccccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)N[C@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C22H24N6O/c29-22(24-20-14-18(20)16-6-2-1-3-7-16)27-12-9-17(10-13-27)28-15-21(25-26-28)19-8-4-5-11-23-19/h1-8,11,15,17-18,20H,9-10,12-14H2,(H,24,29)/t18-,20+/m1/s1
• InChIKey: BWZDGRCLCIUJCE-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-phenylcyclopropyl]-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-phenylcyclopropyl]-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-[(1S*,2R*)-2-phenylcyclopropyl]-4-[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.017877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.329649
• LogD (pH = 7.4): 2.329656
• Log P: 2.329656
• 摩尔折射率: 120.6272 cm^3
• 极化性: 43.380844 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4