3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 670626
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-15-18(24-13-12-23-15)19(22)20-17-8-5-10-21(14-17)11-9-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,20,22)
• InChIKey: QPKZQDBCPKGWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.087305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2797925
• LogD (pH = 7.4): 0.49007696
• Log P: 1.4644232
• 摩尔折射率: 95.9058 cm^3
• 极化性: 36.611324 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: 2.88
• LOG S: -3.42
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5