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

• ChemBase编号: 841862
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(CCC(CN(Cc2cc(OC)ccc2)CC=C)CC1)C(C)C
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H32N2O/c1-5-11-21(16-19-7-6-8-20(14-19)23-4)15-18-9-12-22(13-10-18)17(2)3/h5-8,14,17-18H,1,9-13,15-16H2,2-4H3
• InChIKey: KHVXMIIWGQTVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](prop-2-en-1-yl){[1-(propan-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpiperidin-4-yl)methyl][(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-N-(3-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7288861
• LogD (pH = 7.4): -0.0040551014
• Log P: 3.749011
• 摩尔折射率: 99.6631 cm^3
• 极化性: 38.92305 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: 4.01
• LOG S: -3.93
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8