1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 373979
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-5-11-26-16-21(18(4)24-26)15-25-12-7-9-20(14-25)23(27)19-8-6-10-22(13-19)28-17(2)3/h6,8,10,13,16-17,20H,5,7,9,11-12,14-15H2,1-4H3
• InChIKey: XFFXFDKXYRCSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (3-isopropoxyphenyl){1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.347038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7425742
• LogD (pH = 7.4): 3.4561229
• Log P: 3.952172
• 摩尔折射率: 125.0438 cm^3
• 极化性: 43.876823 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5