3-[(1-cycloheptylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

• ChemBase编号: 778465
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1)C1CCCCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C1CCCCCC1)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H39N3O3/c1-26(2)17-14-25-24(28)19-10-11-22(29-3)23(18-19)30-21-12-15-27(16-13-21)20-8-6-4-5-7-9-20/h10-11,18,20-21H,4-9,12-17H2,1-3H3,(H,25,28)
• InChIKey: WIXYBTZCGNTTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cycloheptylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-cycloheptylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• 别名: 3-[(1-cycloheptyl-4-piperidinyl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.69282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3050647
• LogD (pH = 7.4): -0.49716297
• Log P: 3.0215094
• 摩尔折射率: 122.0449 cm^3
• 极化性: 47.414967 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6