4-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 561419
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1ccc(C#N)cc1)C)O
• Canonical SMILES: N#Cc1ccc(cc1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H22N2O/c1-13-11-19(9-8-17(13,20)16-6-7-16)12-15-4-2-14(10-18)3-5-15/h2-5,13,16,20H,6-9,11-12H2,1H3/t13-,17+/m1/s1
• InChIKey: DJPBZIQOQLOXIV-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.281101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73732585
• LogD (pH = 7.4): 0.9743667
• Log P: 2.2724679
• 摩尔折射率: 80.2946 cm^3
• 极化性: 31.266691 Å^3
• 极化表面积: 47.26 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.92
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3