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

• ChemBase编号: 490514
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C(=O)(N(CC1OCCOC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C26H34N2O4/c1-27(19-25-20-30-17-18-31-25)26(29)22-7-9-23(10-8-22)32-24-12-15-28(16-13-24)14-11-21-5-3-2-4-6-21/h2-10,24-25H,11-20H2,1H3
• InChIKey: ONDBJYUESYFSGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16587842
• LogD (pH = 7.4): 1.4940144
• Log P: 2.9477985
• 摩尔折射率: 125.9999 cm^3
• 极化性: 48.745785 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.54
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8