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

• ChemBase编号: 334614
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(ccc1C)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-4-3-5-18(14-15)24-17-7-10-21(11-8-17)19(23)9-13-22-12-6-16(2)20-22/h3-6,12,14,17H,7-11,13H2,1-2H3
• InChIKey: HLLUBZRNMMMMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0524392
• LogD (pH = 7.4): 2.0535007
• Log P: 2.0535142
• 摩尔折射率: 104.9779 cm^3
• 极化性: 36.144432 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5