3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-(prop-2-en-1-yl)urea

• ChemBase编号: 850396
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(Nc1cc(CN2C(C)CCCC2)ccc1)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)Nc1cccc(c1)CN1CCCCC1C)C
• InChI: InChI=1S/C18H27N3O/c1-4-11-20(3)18(22)19-17-10-7-9-16(13-17)14-21-12-6-5-8-15(21)2/h4,7,9-10,13,15H,1,5-6,8,11-12,14H2,2-3H3,(H,19,22)
• InChIKey: VLYWTLVKFKOFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N-methyl-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.335169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.062418733
• LogD (pH = 7.4): 1.6548858
• Log P: 3.2643504
• 摩尔折射率: 93.6573 cm^3
• 极化性: 35.323895 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.82
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5