3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 408360
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3c(nc2)CCCC3)CC1)CC1CCC1
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H30N4O/c28-23(20-14-19-6-1-2-7-21(19)25-15-20)26-11-8-18(9-12-26)22-24-10-13-27(22)16-17-4-3-5-17/h10,13-15,17-18H,1-9,11-12,16H2
• InChIKey: ZNXSPGFZZVKNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline
• 别名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3797078
• LogD (pH = 7.4): 3.0717695
• Log P: 3.102855
• 摩尔折射率: 110.4627 cm^3
• 极化性: 42.02961 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4