N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 421402
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)Cc2cnccc2)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)Cc1cccnc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-30-13-12-28(25(29)14-20-6-4-10-26-17-20)19-21-7-5-11-27(18-21)24-15-22-8-2-3-9-23(22)16-24/h2-4,6,8-10,17,21,24H,5,7,11-16,18-19H2,1H3
• InChIKey: GOPMNDZWZCSEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83299387
• LogD (pH = 7.4): 0.5459615
• Log P: 2.6285093
• 摩尔折射率: 120.3855 cm^3
• 极化性: 46.623245 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7