(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(3-methylbut-2-en-1-yl)amine

• ChemBase编号: 419120
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CC=C(C)C)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1OC)CC=C(C)C
• InChI: InChI=1S/C22H36N2O2/c1-19(2)9-12-24(15-16-25-3)17-20-10-13-23(14-11-20)18-21-7-5-6-8-22(21)26-4/h5-9,20H,10-18H2,1-4H3
• InChIKey: WDPVYESDBXQKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(3-methylbut-2-en-1-yl)amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(3-methylbut-2-en-1-yl)amine
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-methyl-2-buten-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7850416
• LogD (pH = 7.4): 0.2847575
• Log P: 3.5586488
• 摩尔折射率: 111.4947 cm^3
• 极化性: 43.2733 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -1.92
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8