N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 709636
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)22-21-14)6-3-9-20-19(24)16-5-4-10-23(13-16)17-7-11-25-12-8-17/h16-17H,3-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: AQMWUNMVOJZWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.100046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.571736
• LogD (pH = 7.4): -1.6438901
• Log P: 0.8899256
• 摩尔折射率: 100.8076 cm^3
• 极化性: 38.414116 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.09
• LOG S: -4.38
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6