1-{2-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 763946
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(CC1)(OCc1ccccc1)CC=C
• Canonical SMILES: C=CCC1(CCN(CC1)C(=O)CN1CCCC1=O)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-2-10-21(26-17-18-7-4-3-5-8-18)11-14-22(15-12-21)20(25)16-23-13-6-9-19(23)24/h2-5,7-8H,1,6,9-17H2
• InChIKey: LWPWNNMINRDWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[4-allyl-4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.477234
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3917985
• LogD (pH = 7.4): 1.3917985
• Log P: 1.3917985
• 摩尔折射率: 101.7502 cm^3
• 极化性: 39.35722 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7