2-methoxy-5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 818225
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cc(c(cc2)OC)O)CC2OCCC2)CC1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H38N2O3/c1-21-6-3-4-7-24(21)19-28-13-11-22(12-14-28)17-29(20-25-8-5-15-32-25)18-23-9-10-27(31-2)26(30)16-23/h3-4,6-7,9-10,16,22,25,30H,5,8,11-15,17-20H2,1-2H3
• InChIKey: HBGOVGLKQAUXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• 别名: 2-methoxy-5-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 10.095816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6893328
• LogD (pH = 7.4): 1.3118284
• Log P: 4.0568204
• 摩尔折射率: 131.2224 cm^3
• 极化性: 51.049362 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 4.75
• LOG S: -3.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8