3-(3-methoxybenzoyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 458026
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C21H29N3O2/c1-4-10-24-15-19(16(2)22-24)14-23-11-6-8-18(13-23)21(25)17-7-5-9-20(12-17)26-3/h5,7,9,12,15,18H,4,6,8,10-11,13-14H2,1-3H3
• InChIKey: MYPHROJFUCQNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (3-methoxyphenyl){1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.349632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96719164
• LogD (pH = 7.4): 2.6812963
• Log P: 3.1787891
• 摩尔折射率: 115.8764 cm^3
• 极化性: 40.19086 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4