1-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 514650
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C)CC(CN(C2CCN(c3cc4c(cc3)CCC4)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H31N3O2/c1-16(25)23-11-12-24(15-21(26)14-23)19-7-9-22(10-8-19)20-6-5-17-3-2-4-18(17)13-20/h5-6,13,19,21,26H,2-4,7-12,14-15H2,1H3
• InChIKey: YLEJKVSQQKOYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2618018
• LogD (pH = 7.4): 0.5231354
• Log P: 1.5594603
• 摩尔折射率: 105.1027 cm^3
• 极化性: 40.10237 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2