3-propoxy-1-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}piperidine

• ChemBase编号: 835935
• 分子式: C18H34N2O
• 平均质量: 294.47536
• 单一同位素质量: 294.26711372
• SMILES: C1(N2CCCC2)(CN2CC(OCCC)CCC2)CCCC1
• Canonical SMILES: CCCOC1CCCN(C1)CC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C18H34N2O/c1-2-14-21-17-8-7-11-19(15-17)16-18(9-3-4-10-18)20-12-5-6-13-20/h17H,2-16H2,1H3
• InChIKey: CXNBKHJLAUFYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propoxy-1-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}piperidine
• IUPAC传统名: 3-propoxy-1-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}piperidine
• 别名: 3-propoxy-1-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4108317
• LogD (pH = 7.4): 0.16260234
• Log P: 3.1910014
• 摩尔折射率: 89.3783 cm^3
• 极化性: 35.45718 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.09
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6