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

• ChemBase编号: 528217
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H27FN4O/c1-15-12-19(23-22-15)20(26)24(2)14-17-7-10-25(11-8-17)9-6-16-4-3-5-18(21)13-16/h3-5,12-13,17H,6-11,14H2,1-2H3,(H,22,23)
• InChIKey: KMMAZGWSWMVUCM-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,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.924518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12509803
• LogD (pH = 7.4): 1.6131363
• Log P: 2.804077
• 摩尔折射率: 103.248 cm^3
• 极化性: 38.291714 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: 2.36
• LOG S: -4.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6