2-methoxy-5-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase编号: 843046
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(c(cc2)OC)O)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)O)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H36N2O4/c1-29-15-14-27(18-21-8-9-25(31-3)23(28)16-21)17-20-10-12-26(13-11-20)19-22-6-4-5-7-24(22)30-2/h4-9,16,20,28H,10-15,17-19H2,1-3H3
• InChIKey: NDVKWDNVCCOBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• 别名: 2-methoxy-5-{[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenol

理论计算性质

JChem

• 极化性: 48.834217 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 9.984574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3685887
• LogD (pH = 7.4): 0.9649459
• Log P: 3.0080962
• 摩尔折射率: 125.4332 cm^3

Provided by Chembridge

• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -2.41