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

• ChemBase编号: 522235
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCC=C)CCCN(C)C)CC1
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C25H39N3O/c1-4-5-11-25(29)28(15-8-14-26(2)3)20-21-12-16-27(17-13-21)24-18-22-9-6-7-10-23(22)19-24/h4,6-7,9-10,21,24H,1,5,8,11-20H2,2-3H3
• InChIKey: PGIOCAUFNZGYJV-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]pent-4-enamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]pent-4-enamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3333488
• LogD (pH = 7.4): -0.6358213
• Log P: 3.38155
• 摩尔折射率: 123.6333 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9