N-benzyl-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine

• ChemBase编号: 717518
• 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)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)C1=C(C)OCCO1)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-15-18(24-12-11-23-15)19(22)21-10-6-9-17(14-21)20(2)13-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-14H2,1-2H3
• InChIKey: MJUQCNOFKCQTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6549023
• LogD (pH = 7.4): 0.037408434
• Log P: 1.399438
• 摩尔折射率: 96.0475 cm^3
• 极化性: 36.685543 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4