N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 481930
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(c1c(F)cccc1)(N1CCCC1)CNC(=O)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C20H30FN3O2/c21-18-6-2-1-5-17(18)19(24-9-3-4-10-24)15-22-20(26)16-7-11-23(12-8-16)13-14-25/h1-2,5-6,16,19,25H,3-4,7-15H2,(H,22,26)
• InChIKey: JFBIZEYLHRWICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.050538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7781801
• LogD (pH = 7.4): -0.41542318
• Log P: 1.3412957
• 摩尔折射率: 101.4405 cm^3
• 极化性: 39.189423 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.44
• LOG S: -3.08
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7