1-[3-(aminomethyl)phenyl]-3-(2-methoxyethyl)-3-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 473053
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)Nc1cc(CN)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)CN)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-20-8-6-16(7-9-20)21(10-11-23-2)17(22)19-15-5-3-4-14(12-15)13-18/h3-5,12,16H,6-11,13,18H2,1-2H3,(H,19,22)
• InChIKey: LYWNBEQKBDPLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)phenyl]-3-(2-methoxyethyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 1-[3-(aminomethyl)phenyl]-3-(2-methoxyethyl)-3-(1-methylpiperidin-4-yl)urea
• 别名: N'-[3-(aminomethyl)phenyl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.302515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3218384
• LogD (pH = 7.4): -2.3282113
• Log P: 0.43036184
• 摩尔折射率: 94.3591 cm^3
• 极化性: 35.92832 Å^3
• 极化表面积: 70.83 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: 2
• Log P: 0.46
• LOG S: -1.93
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6