N-[3-(dimethylamino)propyl]-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine

• ChemBase编号: 668961
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)C1=C(C)OCCO1)C)C
• InChI: InChI=1S/C17H31N3O3/c1-14-16(23-12-11-22-14)17(21)20-10-5-7-15(13-20)19(4)9-6-8-18(2)3/h15H,5-13H2,1-4H3
• InChIKey: HRKQKSMJRLPUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.603204
• LogD (pH = 7.4): -2.9920812
• Log P: -0.24643081
• 摩尔折射率: 94.3194 cm^3
• 极化性: 35.99102 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -0.1
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5