N-(1,4-dioxan-2-ylmethyl)-4-(piperidin-1-yl)benzamide

• ChemBase编号: 735862
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NCC1OCCOC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCC1COCCO1
• InChI: InChI=1S/C17H24N2O3/c20-17(18-12-16-13-21-10-11-22-16)14-4-6-15(7-5-14)19-8-2-1-3-9-19/h4-7,16H,1-3,8-13H2,(H,18,20)
• InChIKey: QRHIUJHOUCFVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-4-(piperidin-1-yl)benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-4-(piperidin-1-yl)benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-4-piperidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.670785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7846804
• LogD (pH = 7.4): 1.8000636
• Log P: 1.8002633
• 摩尔折射率: 86.3919 cm^3
• 极化性: 32.65051 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4