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

• ChemBase编号: 779629
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(OC4CCCC4)cc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C24H36N2O2/c27-24(26-16-3-4-17-26)14-11-20-6-5-15-25(18-20)19-21-9-12-23(13-10-21)28-22-7-1-2-8-22/h9-10,12-13,20,22H,1-8,11,14-19H2
• InChIKey: XBMQUHXFGPMBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88907826
• LogD (pH = 7.4): 2.5820115
• Log P: 3.9421146
• 摩尔折射率: 114.1147 cm^3
• 极化性: 44.70639 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: 3.81
• LOG S: -4.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7