(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[(3-methylthiophen-2-yl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 313551
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2c(ccs2)C)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1sccc1C
• InChI: InChI=1S/C19H24N4O2S/c1-12-5-6-26-17(12)11-22-18(24)14-7-15(9-20-8-14)19(25)23-16-4-3-13(2)21-10-16/h3-6,10,14-15,20H,7-9,11H2,1-2H3,(H,22,24)(H,23,25)/t14-,15+/m1/s1
• InChIKey: LETVWOYJFIPRPV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[(3-methylthiophen-2-yl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[(3-methylthiophen-2-yl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-[(3-methyl-2-thienyl)methyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.821918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8191174
• LogD (pH = 7.4): -0.2301266
• Log P: 1.3303006
• 摩尔折射率: 102.9817 cm^3
• 极化性: 39.150135 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.16
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5