2-methyl-N-{6-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}propanamide

• ChemBase编号: 656808
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(c(c2c(CN3CCOCC3)cccc2)ccc1NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(n1)C)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H27N3O2/c1-15(2)21(25)23-20-9-8-18(16(3)22-20)19-7-5-4-6-17(19)14-24-10-12-26-13-11-24/h4-9,15H,10-14H2,1-3H3,(H,22,23,25)
• InChIKey: QHQORVDWGAWIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{6-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}propanamide
• IUPAC传统名: 2-methyl-N-{6-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}propanamide
• 别名: 2-methyl-N-{6-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.067386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6641752
• LogD (pH = 7.4): 3.139237
• Log P: 3.3327553
• 摩尔折射率: 105.6239 cm^3
• 极化性: 41.42604 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.86
• LOG S: -4.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5