[(1-cyclopentylpiperidin-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 794302
• 分子式: C25H43N3O2
• 平均质量: 417.62782
• 单一同位素质量: 417.33552763
• SMILES: N1(CC(CN(Cc2oc(cc2)COC)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C25H43N3O2/c1-29-21-25-12-11-24(30-25)20-27(17-16-26-13-5-2-6-14-26)18-22-8-7-15-28(19-22)23-9-3-4-10-23/h11-12,22-23H,2-10,13-21H2,1H3
• InChIKey: VRAFUDIFISRQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-{[5-(methoxymethyl)-2-furyl]methyl}-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.077252
• LogD (pH = 7.4): -0.77722424
• Log P: 3.5233433
• 摩尔折射率: 125.1808 cm^3
• 极化性: 48.95324 Å^3
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -2.14
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 9