2-phenyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 853579
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3ccccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c27-22(17-19-7-2-1-3-8-19)24-15-10-21(11-16-24)26-14-6-9-20(18-26)23(28)25-12-4-5-13-25/h1-3,7-8,20-21H,4-6,9-18H2
• InChIKey: LWPXCCJFLLJGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(phenylacetyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.828654
• LogD (pH = 7.4): -0.5343619
• Log P: 1.5534348
• 摩尔折射率: 111.8168 cm^3
• 极化性: 43.39086 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4