N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide

• ChemBase编号: 667628
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-2-3-10-22(14)16-12-21(13-16)19(25)9-8-18(24)20-15-6-4-7-17(23)11-15/h4,6-7,11,14,16,23H,2-3,5,8-10,12-13H2,1H3,(H,20,24)
• InChIKey: KSYDUMIKDOLMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide
• 别名: N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.26592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97851914
• LogD (pH = 7.4): 0.7852291
• Log P: 1.302115
• 摩尔折射率: 97.6919 cm^3
• 极化性: 37.35384 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5