N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 570795
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c3c(ncc2)cccc3)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c26-19-13-25(12-14-5-7-22-16-4-2-1-3-15(14)16)10-6-17(19)24-20(27)18-11-21-8-9-23-18/h1-5,7-9,11,17,19,26H,6,10,12-13H2,(H,24,27)/t17-,19-/m1/s1
• InChIKey: XSUUVMDPRXMRMH-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4771454
• LogD (pH = 7.4): -0.7029587
• Log P: 0.21670687
• 摩尔折射率: 100.4294 cm^3
• 极化性: 40.04623 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.07
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4