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

• ChemBase编号: 823930
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCC3OCCOC3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C23H35N3O4/c1-25-9-5-19(6-10-25)26-11-7-20(8-12-26)30-21-4-2-3-18(15-21)23(27)24-16-22-17-28-13-14-29-22/h2-4,15,19-20,22H,5-14,16-17H2,1H3,(H,24,27)
• InChIKey: GCUVDHRCTGHXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.241956
• LogD (pH = 7.4): -1.6800758
• Log P: 0.7377943
• 摩尔折射率: 117.1867 cm^3
• 极化性: 45.558975 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6