3-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 603177
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCn2ncc(c2)C)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C19H25N3O/c1-15-5-3-6-17(11-15)18-7-4-9-21(14-18)19(23)8-10-22-13-16(2)12-20-22/h3,5-6,11-13,18H,4,7-10,14H2,1-2H3
• InChIKey: AXXJAUIFDDQZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(3-methylphenyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(3-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.132374
• LogD (pH = 7.4): 3.1324956
• Log P: 3.132497
• 摩尔折射率: 104.152 cm^3
• 极化性: 35.472103 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4