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

• ChemBase编号: 382243
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-16-19(18-7-2-3-8-20(18)22-16)14-21(25)24-9-5-4-6-17(24)15-23-10-12-26-13-11-23/h2-3,7-8,17,22H,4-6,9-15H2,1H3
• InChIKey: PFLYNMXOBIQNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 2-methyl-3-{2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9038822
• LogD (pH = 7.4): 2.1544569
• Log P: 2.2600043
• 摩尔折射率: 104.1232 cm^3
• 极化性: 41.373287 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: 2.17
• LOG S: -3.65
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4