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

• ChemBase编号: 543148
• 分子式: C27H41N3O
• 平均质量: 423.63394
• 单一同位素质量: 423.32496295
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)C1=CCCCC1
• Canonical SMILES: CN(CCCN(C(=O)C1=CCCCC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H41N3O/c1-28(2)15-8-16-30(27(31)23-9-4-3-5-10-23)21-22-13-17-29(18-14-22)26-19-24-11-6-7-12-25(24)20-26/h6-7,9,11-12,22,26H,3-5,8,10,13-21H2,1-2H3
• InChIKey: LACDMANEFPSXOQ-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]cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]cyclohex-1-ene-1-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6551442
• LogD (pH = 7.4): 0.042391025
• Log P: 4.059755
• 摩尔折射率: 131.8384 cm^3
• 极化性: 50.717396 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7