N-[(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 763979
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)OC)F)CC1)O)c1nccnc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H21FN4O3/c1-26-13-3-2-12(14(19)8-13)10-23-7-4-15(17(24)11-23)22-18(25)16-9-20-5-6-21-16/h2-3,5-6,8-9,15,17,24H,4,7,10-11H2,1H3,(H,22,25)/t15-,17-/m1/s1
• InChIKey: CMTZMKHMUAMUFE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-fluoro-4-methoxybenzyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3365086
• LogD (pH = 7.4): -0.06714987
• Log P: 0.04408288
• 摩尔折射率: 93.1877 cm^3
• 极化性: 35.68526 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.18
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5