3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 835586
• 分子式: C28H35N3OS
• 平均质量: 461.662
• 单一同位素质量: 461.25008376
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(CC1)CCC)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C28H35N3OS/c1-2-12-29-13-8-23(9-14-29)30-15-10-26-22(19-30)17-25(28(32)31(26)18-20-6-7-20)24-5-3-4-21-11-16-33-27(21)24/h3-5,11,16-17,20,23H,2,6-10,12-15,18-19H2,1H3
• InChIKey: RBVNIKSPRIFJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-(1-propyl-4-piperidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84109837
• LogD (pH = 7.4): 1.4829494
• Log P: 3.8764005
• 摩尔折射率: 139.1503 cm^3
• 极化性: 54.298794 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.97
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4