N-[2-(1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 328072
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCC1CCNC(=O)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H35N3O5/c1-17(28)25-12-9-19-6-4-5-13-27(19)24(30)22-16-21(31-3)7-8-23(22)32-20-10-14-26(15-11-20)18(2)29/h7-8,16,19-20H,4-6,9-15H2,1-3H3,(H,25,28)
• InChIKey: BDZCHRNQOZPSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.179227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20155168
• LogD (pH = 7.4): 0.2015519
• Log P: 0.20155191
• 摩尔折射率: 121.6497 cm^3
• 极化性: 46.81857 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.95
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6