N-[(3R,4R)-3-hydroxy-1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 778301
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H19N5O3/c25-17-11-24(19(27)13-2-1-12-3-5-21-15(12)9-13)8-4-14(17)23-18(26)16-10-20-6-7-22-16/h1-3,5-7,9-10,14,17,21,25H,4,8,11H2,(H,23,26)/t14-,17-/m1/s1
• InChIKey: OLSWLTTZSUQSBJ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(1H-indol-6-ylcarbonyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4855905
• LogD (pH = 7.4): -0.48559046
• Log P: -0.48559013
• 摩尔折射率: 97.9237 cm^3
• 极化性: 38.120064 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.27
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3