1-(cyclobutylmethyl)-3-hydroxy-3-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)piperidin-2-one

• ChemBase编号: 399220
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)CC1(C(=O)N(CC2CCC2)CCC1)O
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C23H31N3O3/c1-29-17-6-7-20-18(12-17)19-14-25(11-8-21(19)24-20)15-23(28)9-3-10-26(22(23)27)13-16-4-2-5-16/h6-7,12,16,24,28H,2-5,8-11,13-15H2,1H3
• InChIKey: WGIISBJACHDCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11871321
• LogD (pH = 7.4): 1.5431105
• Log P: 1.9340699
• 摩尔折射率: 113.2344 cm^3
• 极化性: 44.914005 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.46
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5