3,5-dimethoxy-N-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 421834
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1(nccc1C)CCC(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C22H30N4O4/c1-16-6-8-24-26(16)10-7-21(27)25-9-4-5-17(15-25)14-23-22(28)18-11-19(29-2)13-20(12-18)30-3/h6,8,11-13,17H,4-5,7,9-10,14-15H2,1-3H3,(H,23,28)
• InChIKey: QZKYYXMHZJSWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0267018
• LogD (pH = 7.4): 1.0270816
• Log P: 1.0270865
• 摩尔折射率: 125.6524 cm^3
• 极化性: 43.446434 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.89
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6