N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 403564
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C23H32N4O2/c1-26(23(28)22-20-4-3-5-21(20)24-25-22)16-18-11-14-27(15-12-18)13-10-17-6-8-19(29-2)9-7-17/h6-9,18H,3-5,10-16H2,1-2H3,(H,24,25)
• InChIKey: USTRWTTZEAPNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.965047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15797177
• LogD (pH = 7.4): 1.4021279
• Log P: 3.0759218
• 摩尔折射率: 117.2578 cm^3
• 极化性: 44.023003 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6