3,5-dimethyl-2-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 500978
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-15-6-7-19-18(13-15)16(2)20(22-19)21(25)24-8-4-3-5-17(24)14-23-9-11-26-12-10-23/h6-7,13,17,22H,3-5,8-12,14H2,1-2H3
• InChIKey: YRXCFFUCHGQRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.741407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7950034
• LogD (pH = 7.4): 2.9467585
• Log P: 3.0271213
• 摩尔折射率: 104.882 cm^3
• 极化性: 41.084427 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.87
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3