3-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-1-phenylurea

• ChemBase编号: 686189
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c[nH]c1)CN1CC(=CCC1)CCNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NCCC1=CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H23N5O/c24-18(22-16-6-2-1-3-7-16)20-9-8-15-5-4-10-23(12-15)13-17-11-19-14-21-17/h1-3,5-7,11,14H,4,8-10,12-13H2,(H,19,21)(H2,20,22,24)
• InChIKey: STAKOZHYLQGXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-1-phenylurea
• IUPAC传统名: 3-{2-[1-(1H-imidazol-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-1-phenylurea
• 别名: N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-N'-phenylurea

理论计算性质

JChem

• 极化性: 36.19653 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.826055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.35763675
• LogD (pH = 7.4): 1.0860213
• Log P: 1.3929114
• 摩尔折射率: 97.1827 cm^3

Provided by Chembridge

• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.97