3-(3-methylphenyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 582760
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H25N3O/c1-18-6-2-8-20(14-18)22-10-4-12-25(17-22)23(27)21-9-3-7-19(15-21)16-26-13-5-11-24-26/h2-3,5-9,11,13-15,22H,4,10,12,16-17H2,1H3
• InChIKey: BHIHCCQWKZRRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 3-(3-methylphenyl)-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 3-(3-methylphenyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.286012
• LogD (pH = 7.4): 4.2861342
• Log P: 4.2861357
• 摩尔折射率: 120.1956 cm^3
• 极化性: 41.169334 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: 3.02
• LOG S: -4.4
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4