N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 671889
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCCO)CC1CNCC1
• Canonical SMILES: OCCCN(C(=O)CC1CNCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H26N2O2/c23-12-4-11-22(20(24)13-16-9-10-21-14-16)15-18-7-3-6-17-5-1-2-8-19(17)18/h1-3,5-8,16,21,23H,4,9-15H2
• InChIKey: DUYFDKHYMLPDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-2-(pyrrolidin-3-yl)acetamide
• 别名: N-(3-hydroxypropyl)-N-(1-naphthylmethyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.932514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8142707
• LogD (pH = 7.4): -1.7218533
• Log P: 1.4264358
• 摩尔折射率: 96.8085 cm^3
• 极化性: 38.907066 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7