N-(cyclobutylmethyl)-4-methoxy-N-(oxolan-2-ylmethyl)-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 411109
• 分子式: C26H40N2O4
• 平均质量: 444.6068
• 单一同位素质量: 444.29880777
• SMILES: N(C(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C26H40N2O4/c1-19(2)27-13-11-22(12-14-27)32-25-16-21(9-10-24(25)30-3)26(29)28(17-20-6-4-7-20)18-23-8-5-15-31-23/h9-10,16,19-20,22-23H,4-8,11-15,17-18H2,1-3H3
• InChIKey: QGRONJJNDQAYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-4-methoxy-N-(oxolan-2-ylmethyl)-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(cyclobutylmethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-(cyclobutylmethyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2245188
• LogD (pH = 7.4): 1.8403237
• Log P: 3.3998199
• 摩尔折射率: 127.2724 cm^3
• 极化性: 49.535473 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.64
• LOG S: -4.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7