N-(1,4-dioxan-2-ylmethyl)-3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 406992
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C(=O)(N(CC1OCCOC1)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C20H30N2O5/c1-21-8-6-16(7-9-21)27-18-5-4-15(12-19(18)24-3)20(23)22(2)13-17-14-25-10-11-26-17/h4-5,12,16-17H,6-11,13-14H2,1-3H3
• InChIKey: KFLBRQJNEZYYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-methoxy-N-methyl-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0527534
• LogD (pH = 7.4): -0.29313704
• Log P: 0.776993
• 摩尔折射率: 103.0955 cm^3
• 极化性: 39.935516 Å^3
• 极化表面积: 60.47 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: 0
• Log P: 0.35
• LOG S: -0.92
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5