ethyl 4-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}piperidine-1-carboxylate

• ChemBase编号: 522789
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(C(=O)OCC)CC1)c1cc(OC)ccc1)CCN(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CCN(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C27H38N4O4/c1-5-35-27(33)29-12-9-22(10-13-29)30-14-11-25-21(19-30)18-24(20-7-6-8-23(17-20)34-4)26(32)31(25)16-15-28(2)3/h6-8,17-18,22H,5,9-16,19H2,1-4H3
• InChIKey: KIZXNGZSSGMDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8029978
• LogD (pH = 7.4): -0.26872548
• Log P: 1.4044348
• 摩尔折射率: 139.7213 cm^3
• 极化性: 53.237766 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.42
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4