3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 612114
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: C(=O)(c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H39N3O3/c1-24(2,3)19-27-12-8-21(9-13-27)30-22-7-4-6-20(18-22)23(28)25-10-5-11-26-14-16-29-17-15-26/h4,6-7,18,21H,5,8-17,19H2,1-3H3,(H,25,28)
• InChIKey: GOAXGAYWHPSBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(morpholin-4-yl)propyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[3-(4-morpholinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.60116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3865736
• LogD (pH = 7.4): 0.42726958
• Log P: 2.3991048
• 摩尔折射率: 122.0487 cm^3
• 极化性: 47.43025 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.15
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9