1-cyclopropyl-5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one

• ChemBase编号: 333054
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C1CN(C(=O)CC1)C1CC1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c1-27-15-5-6-18-16(10-15)17-12-23(9-8-19(17)22-18)21(26)13-2-7-20(25)24(11-13)14-3-4-14/h5-6,10,13-14,22H,2-4,7-9,11-12H2,1H3
• InChIKey: MKEAVPVBNXLUHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.842881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97001314
• LogD (pH = 7.4): 0.97001344
• Log P: 0.97001344
• 摩尔折射率: 102.1281 cm^3
• 极化性: 40.368774 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.31
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2