1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 683506
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(C2CN(C(=O)CC3CCN(CC3)CCC)C2)nc(cc1C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H30N4O/c1-4-7-20-8-5-16(6-9-20)11-18(23)21-12-17(13-21)22-15(3)10-14(2)19-22/h10,16-17H,4-9,11-13H2,1-3H3
• InChIKey: RMBNRJLJPLWUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9228486
• LogD (pH = 7.4): -0.5220938
• Log P: 1.4203761
• 摩尔折射率: 104.2681 cm^3
• 极化性: 35.8763 Å^3
• 极化表面积: 41.37 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: 2.24
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5