2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 771072
• 分子式: C21H30ClN3O4
• 平均质量: 423.9336
• 单一同位素质量: 423.19248414
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)NCCCN1CCOCC1
• InChI: InChI=1S/C21H30ClN3O4/c1-16(26)25-9-5-18(6-10-25)29-20-4-3-17(22)15-19(20)21(27)23-7-2-8-24-11-13-28-14-12-24/h3-4,15,18H,2,5-14H2,1H3,(H,23,27)
• InChIKey: BEOKUXKOBMTVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-(morpholin-4-yl)propyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[3-(4-morpholinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.704335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84669805
• LogD (pH = 7.4): 0.47777528
• Log P: 0.60773987
• 摩尔折射率: 112.9824 cm^3
• 极化性: 43.504333 Å^3
• 极化表面积: 71.11 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: 1.1
• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7