3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 328116
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCc3ncsc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C23H32N4O2S/c1-26-11-6-20(7-12-26)27-13-8-21(9-14-27)29-22-4-2-3-18(15-22)23(28)24-10-5-19-16-30-17-25-19/h2-4,15-17,20-21H,5-14H2,1H3,(H,24,28)
• InChIKey: ZFTSDVPEAXHWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3348157
• LogD (pH = 7.4): -0.7726884
• Log P: 1.6452537
• 摩尔折射率: 121.3967 cm^3
• 极化性: 46.74083 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.596456

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7