4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine

• ChemBase编号: 523975
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C21H28N4O/c1-16-12-23-25(14-16)15-17-7-10-24(11-8-17)21(26)20-5-3-2-4-19(20)18-6-9-22-13-18/h2-5,12,14,17-18,22H,6-11,13,15H2,1H3
• InChIKey: HFDCCIIDHFPXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[2-(3-pyrrolidinyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0133424
• LogD (pH = 7.4): -0.64863366
• Log P: 2.221453
• 摩尔折射率: 115.9564 cm^3
• 极化性: 39.651726 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4