N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 398032
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-15(10-14-4-2-3-5-18(14)24)12-25-9-6-16(19(26)13-25)23-20(27)17-11-21-7-8-22-17/h2-5,7-8,10-11,16,19,26H,6,9,12-13H2,1H3,(H,23,27)/t16-,19-/m1/s1
• InChIKey: HWNIJFFBAIXBQP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(1-methylindol-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0032887
• LogD (pH = 7.4): -0.26619044
• Log P: 0.30149138
• 摩尔折射率: 102.3688 cm^3
• 极化性: 40.395145 Å^3
• 极化表面积: 83.28 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: 0.36
• LOG S: -2.17
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4