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

• ChemBase编号: 697614
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(N2CCC(c3n(CC4CC4)ccn3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H30N6O/c28-18-2-1-10-26(15-18)19-5-8-23-21(24-19)25-11-6-17(7-12-25)20-22-9-13-27(20)14-16-3-4-16/h5,8-9,13,16-18,28H,1-4,6-7,10-12,14-15H2
• InChIKey: LPIDFQXEPFHDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4863559
• LogD (pH = 7.4): 2.3408804
• Log P: 2.5930796
• 摩尔折射率: 111.3729 cm^3
• 极化性: 41.28685 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5