1-{2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 723796
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1[nH]c(c(c1CCC(=O)NCCN1CC(C(=O)N)CCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H27N5O2/c1-11-12(2)19-20-14(11)5-6-15(22)18-7-9-21-8-3-4-13(10-21)16(17)23/h13H,3-10H2,1-2H3,(H2,17,23)(H,18,22)(H,19,20)
• InChIKey: STOAOIGHSHVVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.375433
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0016522
• LogD (pH = 7.4): -1.2382116
• Log P: -0.1959011
• 摩尔折射率: 90.2092 cm^3
• 极化性: 34.155804 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 7