2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase编号: 613303
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1nc(cn1CC1CCN(c2nccc(C#N)c2)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)Cn1nnc(c1)CN1CC[C@H](C1)O
• InChI: InChI=1S/C19H25N7O/c20-10-16-1-5-21-19(9-16)25-7-2-15(3-8-25)11-26-13-17(22-23-26)12-24-6-4-18(27)14-24/h1,5,9,13,15,18,27H,2-4,6-8,11-12,14H2/t18-/m1/s1
• InChIKey: QKFFMSOISOIIKA-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45525557
• LogD (pH = 7.4): 0.80440557
• Log P: 0.9126069
• 摩尔折射率: 114.8436 cm^3
• 极化性: 38.806244 Å^3
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.58
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 5