1-{3,5-dimethyl-4-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 426317
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCCC1CN1CCOCC1)C)C(=O)C
• InChI: InChI=1S/C19H29N3O3/c1-13-17(14(2)20-18(13)15(3)23)19(24)22-7-5-4-6-16(22)12-21-8-10-25-11-9-21/h16,20H,4-12H2,1-3H3
• InChIKey: CNGMAAHPYHINIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65562534
• LogD (pH = 7.4): 1.2361859
• Log P: 1.252031
• 摩尔折射率: 99.0656 cm^3
• 极化性: 37.33152 Å^3
• 极化表面积: 65.64 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.28
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4