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

• ChemBase编号: 645178
• 分子式: C26H41N3O
• 平均质量: 411.62324
• 单一同位素质量: 411.32496295
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/C(C)C)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)/C=C/C(C)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H41N3O/c1-21(2)10-11-26(30)29(15-7-14-27(3)4)20-22-12-16-28(17-13-22)25-18-23-8-5-6-9-24(23)19-25/h5-6,8-11,21-22,25H,7,12-20H2,1-4H3/b11-10+
• InChIKey: MGGIJXWWHYCRCO-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7445168
• LogD (pH = 7.4): -0.046983164
• Log P: 3.9703805
• 摩尔折射率: 129.2311 cm^3
• 极化性: 49.609184 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7