N-(2-methoxy-5-phenylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 712082
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Nc2cc(ccc2OC)c2ccccc2)CC(N2CCCCC2)C1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC(C1)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-11-10-18(17-8-4-2-5-9-17)14-20(21)23-22(26)25-15-19(16-25)24-12-6-3-7-13-24/h2,4-5,8-11,14,19H,3,6-7,12-13,15-16H2,1H3,(H,23,26)
• InChIKey: RLRXALOPURZOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-phenylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-phenylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(4-methoxybiphenyl-3-yl)-3-piperidin-1-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.790382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3811529
• LogD (pH = 7.4): 3.0891352
• Log P: 3.5715697
• 摩尔折射率: 108.8528 cm^3
• 极化性: 42.79153 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4