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

• ChemBase编号: 772320
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C22H31N3O2/c26-21(24-18-6-7-18)8-5-16-10-13-25(14-11-16)22(27)20-4-2-1-3-19(20)17-9-12-23-15-17/h1-4,16-18,23H,5-15H2,(H,24,26)
• InChIKey: FXVOPDSGGJCZIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.636405
• LogD (pH = 7.4): -1.2718178
• Log P: 1.598267
• 摩尔折射率: 107.1609 cm^3
• 极化性: 41.25239 Å^3
• 极化表面积: 61.44 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: 2
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6