1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 618126
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)C2CCN(C(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H28N4O3/c1-13-10-14(2)22(19-13)16-6-9-21(11-16)18(24)15-4-7-20(8-5-15)17(23)12-25-3/h10,15-16H,4-9,11-12H2,1-3H3
• InChIKey: SNSRPBXYMMTTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53759253
• LogD (pH = 7.4): -0.5348583
• Log P: -0.5348233
• 摩尔折射率: 106.0104 cm^3
• 极化性: 36.29427 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.2
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4