N-(2-{4-[(1,4-dimethylpiperidin-4-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide

• ChemBase编号: 314890
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: C(=O)(C1CNC1)NCCC1OCCN(CC2(CCN(CC2)C)C)C1
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCOC(C1)CCNC(=O)C1CNC1
• InChI: InChI=1S/C18H34N4O2/c1-18(4-7-21(2)8-5-18)14-22-9-10-24-16(13-22)3-6-20-17(23)15-11-19-12-15/h15-16,19H,3-14H2,1-2H3,(H,20,23)
• InChIKey: MLFJHZCCKPSAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(1,4-dimethylpiperidin-4-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide
• IUPAC传统名: N-(2-{4-[(1,4-dimethylpiperidin-4-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide
• 别名: N-(2-{4-[(1,4-dimethylpiperidin-4-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.96583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -9.115933
• LogD (pH = 7.4): -4.866294
• Log P: -0.49507818
• 摩尔折射率: 96.5806 cm^3
• 极化性: 38.17612 Å^3
• 极化表面积: 56.84 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.69
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6