N-[(3R,4R)-1-[(5-butylthiophen-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 636008
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2sc(cc2)CCCC)CC1)O)c1nccnc1
• Canonical SMILES: CCCCc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C19H26N4O2S/c1-2-3-4-14-5-6-15(26-14)12-23-10-7-16(18(24)13-23)22-19(25)17-11-20-8-9-21-17/h5-6,8-9,11,16,18,24H,2-4,7,10,12-13H2,1H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: BQZCWNOWPYNPIR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(5-butylthiophen-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-butylthiophen-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-butyl-2-thienyl)methyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5883176
• LogD (pH = 7.4): 1.182468
• Log P: 1.9515004
• 摩尔折射率: 102.1803 cm^3
• 极化性: 39.394127 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7