N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)cyclobutanamine

• ChemBase编号: 629160
• 分子式: C22H36N2O
• 平均质量: 344.53404
• 单一同位素质量: 344.28276378
• SMILES: N(CC1CCN(Cc2c(OC)cccc2)CC1)(CC(C)C)C1CCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C1CCC1)CC(C)C
• InChI: InChI=1S/C22H36N2O/c1-18(2)15-24(21-8-6-9-21)16-19-11-13-23(14-12-19)17-20-7-4-5-10-22(20)25-3/h4-5,7,10,18-19,21H,6,8-9,11-17H2,1-3H3
• InChIKey: ZORXYYJUWAVWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)cyclobutanamine
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)cyclobutanamine
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}cyclobutanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0840287
• LogD (pH = 7.4): -0.22360057
• Log P: 4.3988147
• 摩尔折射率: 106.8894 cm^3
• 极化性: 42.110336 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.43
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6