1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one

• ChemBase编号: 819994
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-22-8-4-13-25(22)14-5-15-27-18-21(9-10-23(27)29)24(30)26-16-11-20(12-17-26)19-6-2-1-3-7-19/h1-3,6-7,11,21H,4-5,8-10,12-18H2
• InChIKey: YPAUGCWGZZBJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
• 别名: 1-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80044824
• LogD (pH = 7.4): 0.800449
• Log P: 0.800449
• 摩尔折射率: 116.9897 cm^3
• 极化性: 44.748993 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.11
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6