1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 608010
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H26N8O2/c1-23-10-6-19-18(23)17(28)14-5-4-9-25(11-14)16(27)13-26-15(20-21-22-26)12-24-7-2-3-8-24/h6,10,14H,2-5,7-9,11-13H2,1H3
• InChIKey: CTSNRKHTCYUUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.693485
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0341051
• LogD (pH = 7.4): -0.6501835
• Log P: -0.6425267
• 摩尔折射率: 116.0192 cm^3
• 极化性: 38.92238 Å^3
• 极化表面积: 102.04 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: 9
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.39
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6