2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylquinoline

• ChemBase编号: 574115
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc3c(c(c2)C)cccc3)CCC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H26N4/c1-16-13-21(24-20-7-3-2-6-19(16)20)25-11-4-5-18(15-25)22-23-10-12-26(22)14-17-8-9-17/h2-3,6-7,10,12-13,17-18H,4-5,8-9,11,14-15H2,1H3
• InChIKey: SZRQXHKOQQELDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylquinoline
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-methylquinoline
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7882345
• LogD (pH = 7.4): 4.6060195
• Log P: 4.781281
• 摩尔折射率: 105.639 cm^3
• 极化性: 41.25036 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.93
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4