3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 507174
• 分子式: C22H35N3O2S
• 平均质量: 405.5972
• 单一同位素质量: 405.24499838
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCCSC)ccc2)CC1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H35N3O2S/c1-24-12-7-19(8-13-24)25-14-9-20(10-15-25)27-21-6-3-5-18(17-21)22(26)23-11-4-16-28-2/h3,5-6,17,19-20H,4,7-16H2,1-2H3,(H,23,26)
• InChIKey: GVOYVUONWAHCHR-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-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[3-(methylthio)propyl]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.14
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.95

JChem

• 摩尔折射率: 119.2358 cm^3
• 极化性: 46.116833 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.601415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0280457
• LogD (pH = 7.4): -0.46620938
• Log P: 1.9517395