N-cyclopropyl-2-{[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 400082
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)Oc1cc(OC)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C23H35N3O3/c1-3-25-12-8-18(9-13-25)26-14-10-19(11-15-26)29-22-16-20(28-2)6-7-21(22)23(27)24-17-4-5-17/h6-7,16-19H,3-5,8-15H2,1-2H3,(H,24,27)
• InChIKey: FHNOZLSYKDSLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-{[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• 别名: N-cyclopropyl-2-[(1'-ethyl-1,4'-bipiperidin-4-yl)oxy]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.498928
• LogD (pH = 7.4): -0.84911466
• Log P: 1.6082044
• 摩尔折射率: 115.8215 cm^3
• 极化性: 44.844994 Å^3
• 极化表面积: 54.04 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: 1.93
• LOG S: -3.36
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5