4-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-6-methylquinoline

• ChemBase编号: 467525
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1nc(cn1CC1CN(C(=O)c2c3c(ncc2)ccc(c3)C)CCC1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C22H25N5O/c1-15-4-7-20-19(11-15)18(8-9-23-20)22(28)26-10-2-3-16(12-26)13-27-14-21(24-25-27)17-5-6-17/h4,7-9,11,14,16-17H,2-3,5-6,10,12-13H2,1H3
• InChIKey: REVWERFCELAIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-6-methylquinoline
• IUPAC传统名: 4-{3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-6-methylquinoline
• 别名: 4-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2113428
• LogD (pH = 7.4): 3.21249
• Log P: 3.2125049
• 摩尔折射率: 119.3836 cm^3
• 极化性: 42.10803 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6