1-(2,3-dihydro-1H-indol-1-yl)-2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 422844
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN2C(CCN3CCOCC3)CCCC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(24-12-8-18-5-1-2-7-20(18)24)17-23-10-4-3-6-19(23)9-11-22-13-15-26-16-14-22/h1-2,5,7,19H,3-4,6,8-17H2
• InChIKey: QJSPDOZAUWUXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}acetyl)indoline

理论计算性质

JChem

• Acid pKa: 17.536823
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4652164
• LogD (pH = 7.4): 0.84444344
• Log P: 1.7766463
• 摩尔折射率: 104.5467 cm^3
• 极化性: 40.70585 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.13
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5