3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 394824
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCn1nnnc1C
• InChI: InChI=1S/C19H24N8O/c1-15-22-23-24-27(15)11-6-18(28)25-9-4-17(5-10-25)19-21-8-12-26(19)14-16-3-2-7-20-13-16/h2-3,7-8,12-13,17H,4-6,9-11,14H2,1H3
• InChIKey: MGLOYEKALUMLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[(2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9928088
• LogD (pH = 7.4): -0.19487739
• Log P: -0.16404437
• 摩尔折射率: 116.919 cm^3
• 极化性: 39.26685 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.62
• LOG S: -1.45
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6