1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

• ChemBase编号: 723782
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(NC(=O)NCC2(O)CNCCC2)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C19H29N5O3/c1-23-8-10-24(11-9-23)17(25)15-4-2-5-16(12-15)22-18(26)21-14-19(27)6-3-7-20-13-19/h2,4-5,12,20,27H,3,6-11,13-14H2,1H3,(H2,21,22,26)
• InChIKey: WKCPAEUKVLWLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• 别名: N-[(3-hydroxypiperidin-3-yl)methyl]-N'-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.141214
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.9552255
• LogD (pH = 7.4): -2.7058916
• Log P: -0.41897345
• 摩尔折射率: 105.5338 cm^3
• 极化性: 39.826454 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 4