1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 438917
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c25-20-7-3-8-22(15-20)16-21(26)24-10-4-9-23(11-12-24)19-13-17-5-1-2-6-18(17)14-19/h1-2,5-6,19-20,25H,3-4,7-16H2
• InChIKey: FVXAOQYDWVGBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5005796
• LogD (pH = 7.4): -0.35181257
• Log P: 1.103894
• 摩尔折射率: 104.4547 cm^3
• 极化性: 40.49039 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.72
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3