4-hydroxy-N-[2-(2-methoxyethoxy)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 551631
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C20H31N3O4/c1-26-14-15-27-18-7-3-2-6-17(18)21-19(24)23-12-8-20(25,9-13-23)16-22-10-4-5-11-22/h2-3,6-7,25H,4-5,8-16H2,1H3,(H,21,24)
• InChIKey: MJLSVSWOHSBPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(2-methoxyethoxy)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(2-methoxyethoxy)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-[2-(2-methoxyethoxy)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.87558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6448941
• LogD (pH = 7.4): -1.5430946
• Log P: 0.7863863
• 摩尔折射率: 106.0718 cm^3
• 极化性: 40.51542 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7