3-(3-methoxybenzoyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 732526
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O2/c1-4-10-24-16(2)19(13-22-24)15-23-11-6-8-18(14-23)21(25)17-7-5-9-20(12-17)26-3/h5,7,9,12-13,18H,4,6,8,10-11,14-15H2,1-3H3
• InChIKey: HSTRVJPGGIBHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (3-methoxyphenyl){1-[(5-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): 1.0055907
• LogD (pH = 7.4): 2.7276194
• Log P: 3.2469802
• 摩尔折射率: 116.4346 cm^3
• 极化性: 40.192333 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: -3.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4