[(1-cyclopentylpiperidin-4-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 753914
• 分子式: C26H42N2O3
• 平均质量: 430.62328
• 单一同位素质量: 430.31954321
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)OC)COC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H42N2O3/c1-29-20-23-16-22(9-10-26(23)30-2)18-27(19-25-8-5-15-31-25)17-21-11-13-28(14-12-21)24-6-3-4-7-24/h9-10,16,21,24-25H,3-8,11-15,17-20H2,1-2H3
• InChIKey: NLVYGMMHCXWEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7450852
• LogD (pH = 7.4): -0.40567082
• Log P: 3.8934457
• 摩尔折射率: 127.568 cm^3
• 极化性: 50.085663 Å^3
• 极化表面积: 34.17 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: 4.24
• LOG S: -3.05
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8