N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 416354
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc3c(OCCO3)cc2)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N4O4/c24-16-12-23(11-13-1-2-17-18(9-13)27-8-7-26-17)6-3-14(16)22-19(25)15-10-20-4-5-21-15/h1-2,4-5,9-10,14,16,24H,3,6-8,11-12H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: BUKDSWSNIVKPQI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504054
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2822123
• LogD (pH = 7.4): -0.7083167
• Log P: -0.42781526
• 摩尔折射率: 97.4655 cm^3
• 极化性: 37.78772 Å^3
• 极化表面积: 96.81 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: 7
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 4