3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 652692
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H24N2O3/c1-14-13-21(18(22)16-4-2-3-15(11-16)12-20)8-7-19(14,23)17-5-9-24-10-6-17/h2-4,11,14,17,23H,5-10,13H2,1H3/t14-,19+/m1/s1
• InChIKey: RHXFPGOAALUORG-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.270273
• LogD (pH = 7.4): 1.2702731
• Log P: 1.2702731
• 摩尔折射率: 91.9752 cm^3
• 极化性: 35.110527 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2