1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-1-(2-methoxyethyl)-3-(prop-2-en-1-yl)urea

• ChemBase编号: 825697
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)NCC=C)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)NCC=C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-3-10-23-22(26)25(12-13-27-2)17-18-7-6-11-24(16-18)21-14-19-8-4-5-9-20(19)15-21/h3-5,8-9,18,21H,1,6-7,10-17H2,2H3,(H,23,26)
• InChIKey: TUPGBKVTHBMWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-1-(2-methoxyethyl)-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-1-(2-methoxyethyl)-3-(prop-2-en-1-yl)urea
• 别名: N'-allyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 15.402124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7404995
• LogD (pH = 7.4): 0.5777247
• Log P: 2.633222
• 摩尔折射率: 110.5566 cm^3
• 极化性: 42.5036 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7