3-phenyl-1-{1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 835445
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1(CC1)Cn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-20(10-9-18-6-2-1-3-7-18)19-8-4-14-24(16-19)21(27)22(11-12-22)17-25-15-5-13-23-25/h1-3,5-7,13,15,19H,4,8-12,14,16-17H2
• InChIKey: FBEXJYNMGAWZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.64505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2292047
• LogD (pH = 7.4): 3.2293365
• Log P: 3.2293382
• 摩尔折射率: 115.7362 cm^3
• 极化性: 40.493046 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7