6-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 699250
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(c2ncc(C#N)cc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ccc(cn1)C#N
• InChI: InChI=1S/C15H21N3O2/c1-14(2)10-18(7-6-15(14,19)11-20-3)13-5-4-12(8-16)9-17-13/h4-5,9,19H,6-7,10-11H2,1-3H3/t15-/m1/s1
• InChIKey: BGIYBUCEQBDPEX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.546895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4802403
• LogD (pH = 7.4): 1.4806929
• Log P: 1.480699
• 摩尔折射率: 77.7815 cm^3
• 极化性: 29.564503 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.87
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3