3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-(3-phenylpropyl)urea

• ChemBase编号: 335247
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-25-16-13-21(14-17-25)27-20-11-9-19(10-12-20)24-22(26)23-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3,(H2,23,24,26)
• InChIKey: FVEKHXOUPUIHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48927057
• LogD (pH = 7.4): 2.2249753
• Log P: 3.4279246
• 摩尔折射率: 110.3773 cm^3
• 极化性: 42.150455 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7