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

• ChemBase编号: 585445
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C(=O)(NC1CCCCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H41N3O2/c1-28-16-12-23(13-17-28)29-18-14-24(15-19-29)31-25-11-7-8-21(20-25)26(30)27-22-9-5-3-2-4-6-10-22/h7-8,11,20,22-24H,2-6,9-10,12-19H2,1H3,(H,27,30)
• InChIKey: PSDSFSRKEVZIOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3478228
• LogD (pH = 7.4): 1.21408
• Log P: 3.631911
• 摩尔折射率: 127.6147 cm^3
• 极化性: 49.701164 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5