1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

• ChemBase编号: 568109
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-4-12-22-20(15)16(2)23-21(26)24-17-6-8-18(9-7-17)27-19-10-13-25(3)14-11-19/h4-9,12,16,19H,10-11,13-14H2,1-3H3,(H2,23,24,26)/t16-/m0/s1
• InChIKey: QUBCJHLASTVWCN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.12669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34579393
• LogD (pH = 7.4): 1.4371196
• Log P: 2.6406798
• 摩尔折射率: 107.8773 cm^3
• 极化性: 41.163982 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.48
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5