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

• ChemBase编号: 710157
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(nnc1cccc2)C1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H23N5O/c22-16(6-7-17-11-16)12-20-9-4-13(5-10-20)15-19-18-14-3-1-2-8-21(14)15/h1-3,8,13,17,22H,4-7,9-12H2
• InChIKey: KVSPQEOUYVIQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.2002273
• LogD (pH = 7.4): -4.203969
• Log P: -0.77374655
• 摩尔折射率: 87.7925 cm^3
• 极化性: 32.957447 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.95
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 3