N-({1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 334342
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C22H25N3O4/c26-20-9-3-11-25(20)18-7-1-6-17(13-18)22(28)24-10-2-5-16(15-24)14-23-21(27)19-8-4-12-29-19/h1,4,6-8,12-13,16H,2-3,5,9-11,14-15H2,(H,23,27)
• InChIKey: WEKOWVGKGLXQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0466205
• LogD (pH = 7.4): 1.0466205
• Log P: 1.0466206
• 摩尔折射率: 108.4102 cm^3
• 极化性: 40.65465 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.7
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5