3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]-3-propylurea

• ChemBase编号: 864645
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCC)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1)CN1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C21H31N5O/c1-3-11-26(17-20-22-10-14-24(20)2)21(27)23-19-9-7-8-18(15-19)16-25-12-5-4-6-13-25/h7-10,14-15H,3-6,11-13,16-17H2,1-2H3,(H,23,27)
• InChIKey: KTRYSYQRBWXUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]-3-propylurea
• IUPAC传统名: 3-[(1-methylimidazol-2-yl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]-3-propylurea
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-[3-(piperidin-1-ylmethyl)phenyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.290609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69094384
• LogD (pH = 7.4): 1.5377989
• Log P: 2.8987017
• 摩尔折射率: 111.1395 cm^3
• 极化性: 41.878967 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7