(3R,5S)-N3-[(3,4-dimethylphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 788980
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cc(c(cc2)C)C)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-4-6-17(8-15(14)2)10-25-21(27)18-9-19(12-23-11-18)22(28)26-20-7-5-16(3)24-13-20/h4-8,13,18-19,23H,9-12H2,1-3H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1
• InChIKey: SSCLAMWZWVBALZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(3,4-dimethylphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(3,4-dimethylphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-(3,4-dimethylbenzyl)-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.822841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2185775
• LogD (pH = 7.4): 0.37041324
• Log P: 1.9308406
• 摩尔折射率: 111.133 cm^3
• 极化性: 42.250248 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: 2.25
• LOG S: -3.9
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5