2-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 725225
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)Nc2cc(CN3CCCCC3)ccc2)C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H27N3O/c26-22(25-15-12-21(25)19-9-3-1-4-10-19)23-20-11-7-8-18(16-20)17-24-13-5-2-6-14-24/h1,3-4,7-11,16,21H,2,5-6,12-15,17H2,(H,23,26)
• InChIKey: HHLCHWCEVUYATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7476739
• LogD (pH = 7.4): 2.4459496
• Log P: 3.7892005
• 摩尔折射率: 107.255 cm^3
• 极化性: 40.75313 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4