3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 384426
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H23N3O3/c1-12-4-2-6-14(8-12)23-15-10-20(11-15)16(21)13-5-3-7-19(9-13)17(18)22/h2,4,6,8,13,15H,3,5,7,9-11H2,1H3,(H2,18,22)
• InChIKey: VLYQVTROJOYDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.559888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99865884
• LogD (pH = 7.4): 0.998659
• Log P: 0.998659
• 摩尔折射率: 86.0741 cm^3
• 极化性: 33.303738 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.06
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3