3-{1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 380346
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C24H35N3O2/c28-23(26-16-4-5-17-26)13-8-20-7-6-18-27(19-20)24(29)21-9-11-22(12-10-21)25-14-2-1-3-15-25/h9-12,20H,1-8,13-19H2
• InChIKey: IQNWWCSHYIRNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-[4-(1-piperidinyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0452542
• LogD (pH = 7.4): 3.0598998
• Log P: 3.0600898
• 摩尔折射率: 118.138 cm^3
• 极化性: 44.625965 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5