(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 370748
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CCOC)C)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1OC)C
• InChI: InChI=1S/C18H30N2O2/c1-19(12-13-21-2)14-16-8-10-20(11-9-16)15-17-6-4-5-7-18(17)22-3/h4-7,16H,8-15H2,1-3H3
• InChIKey: AAXJUIJGMLYDIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.202512
• LogD (pH = 7.4): -1.3136806
• Log P: 2.1974027
• 摩尔折射率: 92.3765 cm^3
• 极化性: 36.129005 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -0.86
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6