N-[(3R,4R)-1-[2-(3-chlorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 648428
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c19-13-3-1-2-12(8-13)9-17(25)23-7-4-14(16(24)11-23)22-18(26)15-10-20-5-6-21-15/h1-3,5-6,8,10,14,16,24H,4,7,9,11H2,(H,22,26)/t14-,16-/m1/s1
• InChIKey: LQWHKRJFAKPXEW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(3-chlorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(3-chlorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(3-chlorophenyl)acetyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4236073E-4
• LogD (pH = 7.4): -1.4238946E-4
• Log P: -1.4207266E-4
• 摩尔折射率: 95.6934 cm^3
• 极化性: 36.902966 Å^3
• 极化表面积: 95.42 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: 0.62
• LOG S: -2.46
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4