(3R,5S)-N3-methyl-N5-(6-methylpyridin-3-yl)-N3-(1,3-thiazol-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 772701
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)N(Cc1nccs1)C
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N(Cc1nccs1)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-3-4-15(10-21-12)22-17(24)13-7-14(9-19-8-13)18(25)23(2)11-16-20-5-6-26-16/h3-6,10,13-14,19H,7-9,11H2,1-2H3,(H,22,24)/t13-,14+/m0/s1
• InChIKey: DPUBDUPVESOYQH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-methyl-N5-(6-methylpyridin-3-yl)-N3-(1,3-thiazol-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-methyl-N5-(6-methylpyridin-3-yl)-N3-(1,3-thiazol-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-methyl-N'-(6-methylpyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2898474
• LogD (pH = 7.4): -1.7004664
• Log P: -0.14036688
• 摩尔折射率: 100.4827 cm^3
• 极化性: 38.38009 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.66
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5