[(2,2-dimethyloxan-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 554904
• 分子式: C25H42N2O3
• 平均质量: 418.61258
• 单一同位素质量: 418.31954321
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CC2CC(OCC2)(C)C)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCOC(C1)(C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H42N2O3/c1-25(2)17-22(11-15-30-25)19-27(14-16-28-3)18-21-9-12-26(13-10-21)20-23-7-5-6-8-24(23)29-4/h5-8,21-22H,9-20H2,1-4H3
• InChIKey: ZQEMWEJHHDKESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.158035
• LogD (pH = 7.4): -0.97953206
• Log P: 3.3163412
• 摩尔折射率: 124.727 cm^3
• 极化性: 48.9814 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 3.9
• LOG S: -2.17
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8