2-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 521383
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)n1nnc(c1)CN1CC[C@H](C1)O)C
• InChI: InChI=1S/C19H25N7O/c1-14-2-3-15(10-20)19(21-14)25-8-4-17(5-9-25)26-12-16(22-23-26)11-24-7-6-18(27)13-24/h2-3,12,17-18,27H,4-9,11,13H2,1H3/t18-/m1/s1
• InChIKey: UZDLJDDQGRNNRL-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)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylnicotinonitrile

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): -0.6982015
• LogD (pH = 7.4): 0.49455914
• Log P: 0.58337635
• 摩尔折射率: 114.6171 cm^3
• 极化性: 38.73293 Å^3
• 极化表面积: 94.1 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: 0.04
• LOG S: -2.48
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 4