N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)morpholine-2-carboxamide

• ChemBase编号: 737377
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2OCCNC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1OCCNC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-23(14-15-6-3-2-4-7-15)18-16(8-5-9-21-18)12-22-19(24)17-13-20-10-11-25-17/h2-9,17,20H,10-14H2,1H3,(H,22,24)
• InChIKey: CVADAOTYQQXAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)morpholine-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)morpholine-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2531711
• LogD (pH = 7.4): 1.1082006
• Log P: 1.6290693
• 摩尔折射率: 98.1271 cm^3
• 极化性: 37.58704 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.36
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6