2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 727238
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C18H28N4O/c1-13-10-14(2)20-18(16(13)11-19)22-8-7-17(21(3)4)15(12-22)6-5-9-23/h10,15,17,23H,5-9,12H2,1-4H3/t15-,17+/m1/s1
• InChIKey: FBQIWLPCURIWAZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5911189
• LogD (pH = 7.4): -0.66340554
• Log P: 1.9175509
• 摩尔折射率: 94.9957 cm^3
• 极化性: 35.763405 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.16
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5