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

• ChemBase编号: 523838
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CCC2=C(CCCC2(C)C)C)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C21H32N4O2/c1-15-5-4-8-21(2,3)16(15)6-11-25-12-7-17(19(26)14-25)24-20(27)18-13-22-9-10-23-18/h9-10,13,17,19,26H,4-8,11-12,14H2,1-3H3,(H,24,27)/t17-,19-/m1/s1
• InChIKey: WLJFPKXMMIPNDS-IEBWSBKVSA-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9392356
• LogD (pH = 7.4): -0.32696837
• Log P: 1.2403253
• 摩尔折射率: 106.4742 cm^3
• 极化性: 41.289062 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.56
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5