(3S,4S)-1-(pyridin-4-ylmethyl)-4-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 333974
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1cccc2)C1CCN([C@@H]2[C@H](CN(C2)Cc2ccncc2)O)CC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)c1nnc2n1cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c28-19-15-25(13-16-4-8-22-9-5-16)14-18(19)26-11-6-17(7-12-26)21-24-23-20-3-1-2-10-27(20)21/h1-5,8-10,17-19,28H,6-7,11-15H2/t18-,19-/m0/s1
• InChIKey: JATULVVHFUHKRZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(pyridin-4-ylmethyl)-4-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(pyridin-4-ylmethyl)-4-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-pyridinylmethyl)-4-(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9694965
• LogD (pH = 7.4): -1.2297572
• Log P: 0.19214071
• 摩尔折射率: 110.4581 cm^3
• 极化性: 41.64832 Å^3
• 极化表面积: 69.79 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: 0.16
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 4