3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 331549
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCN2CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C25H33N3O2/c29-23(26-15-18-28-16-4-1-5-17-28)11-13-25(14-12-24(30)27-25)19-21-9-6-8-20-7-2-3-10-22(20)21/h2-3,6-10H,1,4-5,11-19H2,(H,26,29)(H,27,30)
• InChIKey: WCHHAGYECNZCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.468734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12682417
• LogD (pH = 7.4): 1.6338847
• Log P: 2.6959388
• 摩尔折射率: 120.0545 cm^3
• 极化性: 47.968517 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -2.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8