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

• ChemBase编号: 431651
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(c4ccccc4)cc3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H32N2O/c28-25(27-16-4-5-17-27)13-10-21-14-18-26(19-15-21)20-22-8-11-24(12-9-22)23-6-2-1-3-7-23/h1-3,6-9,11-12,21H,4-5,10,13-20H2
• InChIKey: AFYIBGISNUGTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.93484753
• LogD (pH = 7.4): 2.2367167
• Log P: 4.314356
• 摩尔折射率: 116.4515 cm^3
• 极化性: 46.59296 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6