N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbut-2-enamide

• ChemBase编号: 865430
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C=C(C)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C=C(C)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O/c1-20(2)16-25(29)28(13-7-12-26(3)4)19-21-10-14-27(15-11-21)24-17-22-8-5-6-9-23(22)18-24/h5-6,8-9,16,21,24H,7,10-15,17-19H2,1-4H3
• InChIKey: VPZSRFGXCKQICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbut-2-enamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbut-2-enamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbut-2-enamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.232743
• LogD (pH = 7.4): -0.53520966
• Log P: 3.4821541
• 摩尔折射率: 124.3635 cm^3
• 极化性: 47.763336 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.99
• LOG S: -5.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8