3-(1-methyl-1H-1,3-benzodiazol-5-yl)-1-[2-(4-phenylpiperidin-1-yl)ethyl]urea

• ChemBase编号: 366897
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncn2C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-16-24-20-15-19(7-8-21(20)26)25-22(28)23-11-14-27-12-9-18(10-13-27)17-5-3-2-4-6-17/h2-8,15-16,18H,9-14H2,1H3,(H2,23,25,28)
• InChIKey: LWPCDEPVWBGCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,3-benzodiazol-5-yl)-1-[2-(4-phenylpiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(1-methyl-1,3-benzodiazol-5-yl)-1-[2-(4-phenylpiperidin-1-yl)ethyl]urea
• 别名: N-(1-methyl-1H-benzimidazol-5-yl)-N'-[2-(4-phenylpiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.026092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07418275
• LogD (pH = 7.4): 1.9771943
• Log P: 2.9008546
• 摩尔折射率: 113.1063 cm^3
• 极化性: 43.80649 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: 2.83
• LOG S: -4.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5