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

• ChemBase编号: 792561
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)nc2c(cc1CO)cccc2
• Canonical SMILES: OCc1cc2ccccc2nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C20H21N5O3/c26-12-14-9-13-3-1-2-4-15(13)23-19(14)25-8-5-16(18(27)11-25)24-20(28)17-10-21-6-7-22-17/h1-4,6-7,9-10,16,18,26-27H,5,8,11-12H2,(H,24,28)/t16-,18-/m1/s1
• InChIKey: SAEKOPASZLYKOK-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4710655
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.029988594
• LogD (pH = 7.4): 0.20639369
• Log P: 0.21046172
• 摩尔折射率: 103.4447 cm^3
• 极化性: 40.276783 Å^3
• 极化表面积: 111.47 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: 3
• Log P: -1.72
• LOG S: -1.81
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 4