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

• ChemBase编号: 491792
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(CCC(CN(Cc2oc(cc2)COC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H38N2O3/c1-26-18-23-9-8-22(28-23)17-24(16-21-7-4-14-27-21)15-19-10-12-25(13-11-19)20-5-2-3-6-20/h8-9,19-21H,2-7,10-18H2,1H3
• InChIKey: UXFJPVZJYIKFBQ-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})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[5-(methoxymethyl)-2-furyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.297765
• LogD (pH = 7.4): -0.8076694
• Log P: 3.031365
• 摩尔折射率: 113.3732 cm^3
• 极化性: 44.425 Å^3
• 极化表面积: 38.08 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: 3.5
• LOG S: -2.52
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8