3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine

• ChemBase编号: 670281
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O/c27-23(25-13-4-5-14-25)21-9-6-15-26(19-21)22-11-17-24(18-12-22)16-10-20-7-2-1-3-8-20/h1-5,7-8,21-22H,6,9-19H2
• InChIKey: BYSHPGSTJJFLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• IUPAC传统名: 3-(2,5-dihydropyrrole-1-carbonyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1'-(2-phenylethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9871738
• LogD (pH = 7.4): -0.614767
• Log P: 2.4552283
• 摩尔折射率: 112.9999 cm^3
• 极化性: 43.41703 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.17
• LOG S: -4.59
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5