N-cyclopropyl-3-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 393292
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H29N3O3/c26-20(23-18-7-8-18)9-6-16-10-13-24(14-11-16)22(28)17-3-1-4-19(15-17)25-12-2-5-21(25)27/h1,3-4,15-16,18H,2,5-14H2,(H,23,26)
• InChIKey: WNRZIBDEKPTNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.432616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1885961
• LogD (pH = 7.4): 1.1885964
• Log P: 1.1885964
• 摩尔折射率: 107.2921 cm^3
• 极化性: 41.013786 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.12
• LOG S: -4.92
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6