{[3-(cyclopentyloxy)phenyl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 651737
• 分子式: C26H43N3O
• 平均质量: 413.63912
• 单一同位素质量: 413.34061301
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(OC3CCCC3)ccc2)CC)CC1
• Canonical SMILES: CCN(Cc1cccc(c1)OC1CCCC1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H43N3O/c1-3-28(21-23-7-6-10-26(19-23)30-25-8-4-5-9-25)20-22-11-17-29(18-12-22)24-13-15-27(2)16-14-24/h6-7,10,19,22,24-25H,3-5,8-9,11-18,20-21H2,1-2H3
• InChIKey: JBSNERSFICUKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopentyloxy)phenyl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: {[3-(cyclopentyloxy)phenyl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[3-(cyclopentyloxy)benzyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.472714
• LogD (pH = 7.4): -1.0335723
• Log P: 3.9826941
• 摩尔折射率: 127.9459 cm^3
• 极化性: 50.2764 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -2.84
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7