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

• ChemBase编号: 727791
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)C)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H35N3O/c1-18(26)25(12-6-11-23(2)3)17-19-9-13-24(14-10-19)22-15-20-7-4-5-8-21(20)16-22/h4-5,7-8,19,22H,6,9-17H2,1-3H3
• InChIKey: CZZZVOUAYSHBLX-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]acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.6190333
• LogD (pH = 7.4): -1.9215065
• Log P: 2.0958648
• 摩尔折射率: 109.7603 cm^3
• 极化性: 42.4631 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7