[5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-ethoxyphenyl]methanol

• ChemBase编号: 345820
• 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)OCC)CO)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H42N2O3/c1-2-30-26-10-9-22(16-23(26)20-29)18-27(19-25-8-5-15-31-25)17-21-11-13-28(14-12-21)24-6-3-4-7-24/h9-10,16,21,24-25,29H,2-8,11-15,17-20H2,1H3
• InChIKey: NCHZAVHPACZMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-ethoxyphenyl]methanol
• IUPAC传统名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-ethoxyphenyl]methanol
• 别名: (5-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0304496
• LogD (pH = 7.4): -0.6901665
• Log P: 3.6071272
• 摩尔折射率: 127.5654 cm^3
• 极化性: 50.011852 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.96
• LOG S: -3.56
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8