N-[3-(2-methoxyethoxy)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 741526
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)Nc2cc(OCCOC)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H29N3O3/c1-15-6-3-4-9-22(15)17-13-21(14-17)19(23)20-16-7-5-8-18(12-16)25-11-10-24-2/h5,7-8,12,15,17H,3-4,6,9-11,13-14H2,1-2H3,(H,20,23)
• InChIKey: WOCJUAHRXJTDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyethoxy)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyethoxy)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-[3-(2-methoxyethoxy)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.986033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17961305
• LogD (pH = 7.4): 1.5852609
• Log P: 2.293944
• 摩尔折射率: 99.1789 cm^3
• 极化性: 38.04061 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.3
• LOG S: -3.7
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6