4-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 780740
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)CN1CCOCC1)C(C)C
• InChI: InChI=1S/C21H34N2O2/c1-17(2)19-4-5-21(24-3)20(14-19)16-22-8-6-18(7-9-22)15-23-10-12-25-13-11-23/h4-5,14,17-18H,6-13,15-16H2,1-3H3
• InChIKey: FOTJGRICEADFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]morpholine
• IUPAC传统名: 4-({1-[(5-isopropyl-2-methoxyphenyl)methyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-{[1-(5-isopropyl-2-methoxybenzyl)-4-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9343576
• LogD (pH = 7.4): 1.482597
• Log P: 3.270887
• 摩尔折射率: 104.5983 cm^3
• 极化性: 40.847515 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.47
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6