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

• ChemBase编号: 361637
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: c1(CN(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C27H38N2O3/c1-21-6-3-4-7-23(21)18-28-13-11-22(12-14-28)17-29(20-26-8-5-15-32-26)19-24-16-25(31-2)9-10-27(24)30/h3-4,6-7,9-10,16,22,26,30H,5,8,11-15,17-20H2,1-2H3
• InChIKey: VAQHIDREUNSPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.505903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9926943
• LogD (pH = 7.4): 0.74266267
• Log P: 3.4164097
• 摩尔折射率: 131.2224 cm^3
• 极化性: 51.047127 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: 4.95
• LOG S: -3.25
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8