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

• ChemBase编号: 632697
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)21-19-6-3-7-20(19)24-25-21)15-17-9-12-27(13-10-17)11-8-16-4-2-5-18(23)14-16/h2,4-5,14,17H,3,6-13,15H2,1H3,(H,24,25)
• InChIKey: MFMCJEMUKAQQJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44710934
• LogD (pH = 7.4): 2.185463
• Log P: 3.3762949
• 摩尔折射率: 111.011 cm^3
• 极化性: 41.167206 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6