(2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 658317
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1nc(cn1CC1CCN(c2ccncc2)CC1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nnn(c1)CC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H27N7O/c20-19(27)18-2-1-9-25(18)13-16-14-26(23-22-16)12-15-5-10-24(11-6-15)17-3-7-21-8-4-17/h3-4,7-8,14-15,18H,1-2,5-6,9-13H2,(H2,20,27)/t18-/m0/s1
• InChIKey: BCJOKJGVCYVKFK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S)-1-({1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.468412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0010324
• LogD (pH = 7.4): -0.360235
• Log P: 0.49274778
• 摩尔折射率: 115.1427 cm^3
• 极化性: 39.397346 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6