3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-(4-methylphenyl)urea

• ChemBase编号: 719848
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)Nc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O/c1-15-5-7-17(8-6-15)22-19(25)21-12-16-4-3-10-24(13-16)14-18-20-9-11-23(18)2/h5-9,11,16H,3-4,10,12-14H2,1-2H3,(H2,21,22,25)
• InChIKey: TXYDJJBJHFBJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-(4-methylphenyl)urea
• IUPAC传统名: 3-({1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-(4-methylphenyl)urea
• 别名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.972917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43698734
• LogD (pH = 7.4): 1.8294224
• Log P: 2.0463173
• 摩尔折射率: 101.497 cm^3
• 极化性: 38.121105 Å^3
• 极化表面积: 62.19 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: 2.19
• LOG S: -3.56
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5