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

• ChemBase编号: 474322
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCN1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N3O4/c1-30-22-7-8-24(32-21-9-13-28(14-10-21)20-5-2-3-6-20)23(19-22)25(29)26-11-4-12-27-15-17-31-18-16-27/h7-8,19-21H,2-6,9-18H2,1H3,(H,26,29)
• InChIKey: WHXTXDLDWMZZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8541036
• LogD (pH = 7.4): -0.20902403
• Log P: 1.9738314
• 摩尔折射率: 126.7828 cm^3
• 极化性: 49.22344 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.29
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8