[(1-cyclopentylpiperidin-4-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 854932
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(CCC(CN(Cc2oc(cc2)COC)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O2/c1-28-19-24-9-8-23(29-24)18-26(17-21-5-4-12-25-15-21)16-20-10-13-27(14-11-20)22-6-2-3-7-22/h4-5,8-9,12,15,20,22H,2-3,6-7,10-11,13-14,16-19H2,1H3
• InChIKey: QAIVJQXCCLWGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[5-(methoxymethyl)-2-furyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7820773
• LogD (pH = 7.4): -0.28088883
• Log P: 3.1195765
• 摩尔折射率: 117.5742 cm^3
• 极化性: 45.79476 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.39
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8