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

• ChemBase编号: 509241
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(Nc1c(OC)cccc1)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H25N5O2/c1-25-17-7-3-2-6-16(17)22-18(24)20-9-14-5-4-8-23(11-14)12-15-10-19-13-21-15/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H,19,21)(H2,20,22,24)
• InChIKey: UJJNBFWUEAZOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.950001
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7099133
• LogD (pH = 7.4): 0.7870197
• Log P: 1.159854
• 摩尔折射率: 98.1731 cm^3
• 极化性: 37.1201 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6