2-{[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 417063
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(nccc1)CN(CC1(N2CCOCC2)CCCCC1)C)C(=O)O
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-21(14-17-16(18(23)24)6-5-9-20-17)15-19(7-3-2-4-8-19)22-10-12-25-13-11-22/h5-6,9H,2-4,7-8,10-15H2,1H3,(H,23,24)
• InChIKey: AVKLGWIMKOFRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-({methyl[(1-morpholin-4-ylcyclohexyl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1190295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8247469
• LogD (pH = 7.4): -0.79521275
• Log P: -0.78081167
• 摩尔折射率: 97.1752 cm^3
• 极化性: 37.984688 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.1
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6