3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[1-(pyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 350902
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N(C(Cc1ncccc1)C)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(16-19-6-4-5-13-23-19)26(3)22(27)24-18-7-9-20(10-8-18)28-21-11-14-25(2)15-12-21/h4-10,13,17,21H,11-12,14-16H2,1-3H3,(H,24,27)
• InChIKey: LIGIOONLTNGUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[1-(pyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[1-(pyridin-2-yl)propan-2-yl]urea
• 别名: N-methyl-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N-(1-methyl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.025617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5460585
• LogD (pH = 7.4): 1.2323525
• Log P: 2.4357579
• 摩尔折射率: 112.3571 cm^3
• 极化性: 43.085205 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.25
• LOG S: -2.61
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6