N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 364725
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=C(CCCC1(C)C)C)CCN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H33N3O2/c1-16-5-4-10-22(2,3)18(16)8-13-25-14-9-19(20(26)15-25)24-21(27)17-6-11-23-12-7-17/h6-7,11-12,19-20,26H,4-5,8-10,13-15H2,1-3H3,(H,24,27)/t19-,20-/m1/s1
• InChIKey: GIVMRNLSPNCJIM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.92458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1414112
• LogD (pH = 7.4): 0.4456105
• Log P: 2.0721474
• 摩尔折射率: 109.0031 cm^3
• 极化性: 42.175163 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5