[3-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]dimethylamine

• ChemBase编号: 841026
• 分子式: C18H26F2N6O
• 平均质量: 380.4354464
• 单一同位素质量: 380.21361592
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C18H26F2N6O/c1-23(2)8-3-9-24-13-7-21-16(24)14-4-10-25(11-5-14)17(27)15-6-12-26(22-15)18(19)20/h6-7,12-14,18H,3-5,8-11H2,1-2H3
• InChIKey: SBHXGDHXAYUTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]dimethylamine
• IUPAC传统名: [3-(2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}imidazol-1-yl)propyl]dimethylamine
• 别名: 3-[2-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5086966
• LogD (pH = 7.4): -0.68330514
• Log P: 1.5882841
• 摩尔折射率: 110.443 cm^3
• 极化性: 36.875114 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.6
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7