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

• ChemBase编号: 405685
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(NCC1OCCOC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCC1COCCO1
• InChI: InChI=1S/C18H26N2O3/c21-18(19-12-17-14-22-10-11-23-17)16-6-4-15(5-7-16)13-20-8-2-1-3-9-20/h4-7,17H,1-3,8-14H2,(H,19,21)
• InChIKey: VDGNSEWJKACNBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5406195
• LogD (pH = 7.4): 0.07605844
• Log P: 1.6336162
• 摩尔折射率: 90.506 cm^3
• 极化性: 34.867794 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5