[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 865191
• 分子式: C26H42N2O4
• 平均质量: 446.62268
• 单一同位素质量: 446.31445783
• SMILES: c1(c(cc(cc1OC)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)OC)OC
• Canonical SMILES: COc1cc(CN(CC2CCCO2)CC2CCN(CC2)C2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C26H42N2O4/c1-29-24-15-21(16-25(30-2)26(24)31-3)18-27(19-23-9-6-14-32-23)17-20-10-12-28(13-11-20)22-7-4-5-8-22/h15-16,20,22-23H,4-14,17-19H2,1-3H3
• InChIKey: PDXRPHNYSGPRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)-N-(3,4,5-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7547314
• LogD (pH = 7.4): -0.30323765
• Log P: 3.7023265
• 摩尔折射率: 128.9273 cm^3
• 极化性: 50.746548 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.04
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7