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

• ChemBase编号: 839708
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCn2nnnc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCn1nnnc1C
• InChI: InChI=1S/C19H24N8O/c1-15-22-23-24-27(15)11-7-18(28)25-10-4-5-16(13-25)19-21-9-12-26(19)14-17-6-2-3-8-20-17/h2-3,6,8-9,12,16H,4-5,7,10-11,13-14H2,1H3
• InChIKey: AHOVBEOSNGWVDS-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-{3-[1-(pyridin-2-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-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-3-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): -0.66682434
• LogD (pH = 7.4): 0.045997787
• Log P: 0.073334984
• 摩尔折射率: 116.2428 cm^3
• 极化性: 39.267616 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: -0.57
• LOG S: -1.5
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6