1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 564335
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCn2nccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-24-17-7-5-15(6-8-17)20-16-4-2-11-21(14-16)18(23)9-13-22-12-3-10-19-22/h3,5-8,10,12,16,20H,2,4,9,11,13-14H2,1H3
• InChIKey: LWAKHHWPJTVHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: N-(4-methoxyphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97703785
• LogD (pH = 7.4): 1.3318267
• Log P: 1.3389037
• 摩尔折射率: 105.3182 cm^3
• 极化性: 35.602978 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5