2-methyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 577148
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(Cn2ncnc2)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-16(12-27-15-22-14-24-27)20(28)25-8-4-18(5-9-25)19-23-7-10-26(19)13-17-3-2-6-21-11-17/h2-3,6-7,10-11,14-16,18H,4-5,8-9,12-13H2,1H3
• InChIKey: MWESXYMPUORJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[(2-{1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.211254
• LogD (pH = 7.4): 0.5869157
• Log P: 0.6177517
• 摩尔折射率: 117.6537 cm^3
• 极化性: 40.185364 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.75
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6