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

• ChemBase编号: 503667
• 分子式: C28H43N3O
• 平均质量: 437.66052
• 单一同位素质量: 437.34061301
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CC2=CCCCC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CC1=CCCCC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H43N3O/c1-29(2)15-8-16-31(28(32)19-23-9-4-3-5-10-23)22-24-13-17-30(18-14-24)27-20-25-11-6-7-12-26(25)21-27/h6-7,9,11-12,24,27H,3-5,8,10,13-22H2,1-2H3
• InChIKey: HWKAFDGGXALLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]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): -2.7225108
• LogD (pH = 7.4): -0.024982192
• Log P: 3.992389
• 摩尔折射率: 136.3876 cm^3
• 极化性: 52.56314 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: 4.93
• LOG S: -4.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8