2-(1H-indol-3-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 748256
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c25-21(13-17-14-22-20-8-3-2-7-19(17)20)24-11-6-12-26-18(16-24)15-23-9-4-1-5-10-23/h2-3,7-8,14,18,22H,1,4-6,9-13,15-16H2
• InChIKey: CLYFIEOJKRIANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 3-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79299027
• LogD (pH = 7.4): 0.94950897
• Log P: 2.1204026
• 摩尔折射率: 103.8389 cm^3
• 极化性: 41.454372 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4