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

• ChemBase编号: 545512
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COc2ccccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)COc1ccccc1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H39N3O2/c1-29(2)15-8-16-31(28(32)22-33-27-11-4-3-5-12-27)21-23-13-17-30(18-14-23)26-19-24-9-6-7-10-25(24)20-26/h3-7,9-12,23,26H,8,13-22H2,1-2H3
• InChIKey: YOBKIWDFPRQGGR-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]-2-phenoxyacetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 16.583706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1021297
• LogD (pH = 7.4): -0.40460244
• Log P: 3.6127684
• 摩尔折射率: 135.7224 cm^3
• 极化性: 52.738235 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9