1-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-3-(3-fluoro-5-methylphenyl)urea

• ChemBase编号: 720197
• 分子式: C18H29FN4O
• 平均质量: 336.4474632
• 单一同位素质量: 336.23253979
• SMILES: C1(CCN(CC1)CC)(N(C)C)CNC(=O)Nc1cc(cc(c1)C)F
• Canonical SMILES: CCN1CCC(CC1)(CNC(=O)Nc1cc(C)cc(c1)F)N(C)C
• InChI: InChI=1S/C18H29FN4O/c1-5-23-8-6-18(7-9-23,22(3)4)13-20-17(24)21-16-11-14(2)10-15(19)12-16/h10-12H,5-9,13H2,1-4H3,(H2,20,21,24)
• InChIKey: YYCSPOVJCPQJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-3-(3-fluoro-5-methylphenyl)urea
• IUPAC传统名: 1-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-3-(3-fluoro-5-methylphenyl)urea
• 别名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-N'-(3-fluoro-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.02979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8277423
• LogD (pH = 7.4): -0.26647508
• Log P: 2.0832374
• 摩尔折射率: 97.8604 cm^3
• 极化性: 36.660873 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.48
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5