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

• ChemBase编号: 643714
• 分子式: C17H18ClFN4O2
• 平均质量: 364.8018232
• 单一同位素质量: 364.11023174
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)F)Cl)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN4O2/c18-13-7-12(19)2-1-11(13)9-23-6-3-14(16(24)10-23)22-17(25)15-8-20-4-5-21-15/h1-2,4-5,7-8,14,16,24H,3,6,9-10H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: OMXWDONMARYRGJ-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30916098
• LogD (pH = 7.4): 0.74433684
• Log P: 0.8057988
• 摩尔折射率: 91.5293 cm^3
• 极化性: 35.071453 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.38
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4