[(1-cyclopentylpiperidin-4-yl)methyl]({[3-(ethoxymethyl)-4-methoxyphenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 786222
• 分子式: C27H44N2O3
• 平均质量: 444.64986
• 单一同位素质量: 444.33519328
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)OC)COCC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H44N2O3/c1-3-31-21-24-17-23(10-11-27(24)30-2)19-28(20-26-9-6-16-32-26)18-22-12-14-29(15-13-22)25-7-4-5-8-25/h10-11,17,22,25-26H,3-9,12-16,18-21H2,1-2H3
• InChIKey: ZKHALQUKJLZQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[3-(ethoxymethyl)-4-methoxyphenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[3-(ethoxymethyl)-4-methoxyphenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[3-(ethoxymethyl)-4-methoxybenzyl]-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): -2.388265
• LogD (pH = 7.4): -0.048839416
• Log P: 4.2502537
• 摩尔折射率: 132.3166 cm^3
• 极化性: 51.929665 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.54
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8