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

• ChemBase编号: 842408
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C(=O)(N(CC1OCCOC1)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C22H34N2O5/c1-16(2)24-9-7-18(8-10-24)29-21-13-17(5-6-20(21)26-4)22(25)23(3)14-19-15-27-11-12-28-19/h5-6,13,16,18-19H,7-12,14-15H2,1-4H3
• InChIKey: UYWQVHIWVRRIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methylbenzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.625015
• LogD (pH = 7.4): -0.009284265
• Log P: 1.5503759
• 摩尔折射率: 112.2629 cm^3
• 极化性: 43.608112 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.5
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5