3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-methyl-1-phenylurea

• ChemBase编号: 593907
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)Nc1ccccc1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)Nc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24(22(26)23-19-10-3-2-4-11-19)20-12-7-13-25(16-20)21-14-17-8-5-6-9-18(17)15-21/h2-6,8-11,20-21H,7,12-16H2,1H3,(H,23,26)
• InChIKey: WTZDICKUHKHBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-methyl-1-phenylurea
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-methyl-1-phenylurea
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.4169855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.77167886
• LogD (pH = 7.4): 2.4070334
• Log P: 3.9217618
• 摩尔折射率: 106.9688 cm^3
• 极化性: 40.601128 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3