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

• ChemBase编号: 374696
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cc(n(n1)C)C)C
• InChI: InChI=1S/C21H29FN4O/c1-16-13-20(23-25(16)3)21(27)24(2)15-18-8-11-26(12-9-18)10-7-17-5-4-6-19(22)14-17/h4-6,13-14,18H,7-12,15H2,1-3H3
• InChIKey: AWLYJKABPFHUFP-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,1,5-trimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,5-trimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0014324693
• LogD (pH = 7.4): 1.7369212
• Log P: 2.927753
• 摩尔折射率: 118.464 cm^3
• 极化性: 40.05033 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6