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

• ChemBase编号: 612735
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(Oc4ccccc4)ccc3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-25(27-15-4-5-16-27)12-11-21-13-17-26(18-14-21)20-22-7-6-10-24(19-22)29-23-8-2-1-3-9-23/h1-3,6-10,19,21H,4-5,11-18,20H2
• InChIKey: NNGYFPVTJJBUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0523156
• LogD (pH = 7.4): 2.7113216
• Log P: 4.1674175
• 摩尔折射率: 117.5561 cm^3
• 极化性: 45.89297 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7