N-{2-[(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide

• ChemBase编号: 445631
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O3/c1-17-3-4-22(21(15-17)23(29)26-12-11-25-18(2)28)30-20-7-13-27(14-8-20)16-19-5-9-24-10-6-19/h3-6,9-10,15,20H,7-8,11-14,16H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: OPSOSIAFSTWPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.1554785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4845676
• LogD (pH = 7.4): 0.2779921
• Log P: 0.9587819
• 摩尔折射率: 116.8379 cm^3
• 极化性: 44.718204 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.62
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8