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

• ChemBase编号: 329735
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C2=C(C)OCCO2)C)ccc1OC
• InChI: InChI=1S/C22H32N2O5/c1-16-21(29-13-12-28-16)22(25)24-10-5-6-18(15-24)23(2)11-9-17-7-8-19(26-3)20(14-17)27-4/h7-8,14,18H,5-6,9-13,15H2,1-4H3
• InChIKey: QBMFZALGAXZALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7750555
• LogD (pH = 7.4): -0.13804899
• Log P: 1.3727567
• 摩尔折射率: 113.7289 cm^3
• 极化性: 43.502293 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.45
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5