1-(3-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 347279
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCC(CC1)COc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H32N2O3/c1-17(26)25-11-3-6-21(15-25)23(27)24-12-9-18(10-13-24)16-28-22-8-7-19-4-2-5-20(19)14-22/h7-8,14,18,21H,2-6,9-13,15-16H2,1H3
• InChIKey: DIBOUIHAIQHFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4069881
• LogD (pH = 7.4): 2.4069889
• Log P: 2.4069889
• 摩尔折射率: 109.7862 cm^3
• 极化性: 42.38705 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4