N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 539837
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCCC1)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H27N3O2/c23-18(22-11-1-2-12-22)8-10-21-19(24)16-6-3-5-15(13-16)17-7-4-9-20-14-17/h3,5-6,13,17,20H,1-2,4,7-12,14H2,(H,21,24)
• InChIKey: GRSABJUSDWVBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(piperidin-3-yl)benzamide
• 别名: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-piperidin-3-ylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.007705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2243702
• LogD (pH = 7.4): -1.4822248
• Log P: 0.99178386
• 摩尔折射率: 95.3177 cm^3
• 极化性: 36.45596 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5