(3R,5S)-N3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 708798
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1[nH]c(c(c1C)CCNC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N5O2/c1-13-4-6-18(7-5-13)24-21(28)17-10-16(11-22-12-17)20(27)23-9-8-19-14(2)25-26-15(19)3/h4-7,16-17,22H,8-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t16-,17+/m1/s1
• InChIKey: UDYXYVHZVPAJFZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.245116
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.6108701
• LogD (pH = 7.4): -0.13131706
• Log P: 1.4274981
• 摩尔折射率: 111.8408 cm^3
• 极化性: 41.797462 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.55
• LOG S: -3.32
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6