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

• ChemBase编号: 329983
• 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(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)21-18-8-4-10-20(18)24-25-21)14-16-6-5-12-27(15-16)13-11-17-7-2-3-9-19(17)23/h2-3,7,9,16H,4-6,8,10-15H2,1H3,(H,24,25)
• InChIKey: RPYFYBPMZMUMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.96486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48556873
• LogD (pH = 7.4): 2.2230692
• Log P: 3.4178517
• 摩尔折射率: 110.9122 cm^3
• 极化性: 41.168552 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.75
• 极化表面积: 52.23 Å^2