N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 740463
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(C1OCCOC1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(C1OCCOC1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-18(17-14-22-12-13-23-17)19-8-11-20-9-6-16(7-10-20)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,19,21)
• InChIKey: LUDMQRWIFWTTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• 别名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.242645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2825685
• LogD (pH = 7.4): 0.49058595
• Log P: 1.3025558
• 摩尔折射率: 89.4405 cm^3
• 极化性: 35.012432 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: 0.93
• LOG S: -2.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5