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

• ChemBase编号: 331055
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C2CCN(C(=O)C)CC2)CCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H29N7O/c1-15(27)25-9-5-17(6-10-25)26-8-3-4-16(12-26)19-22-21-18(23(19)2)13-24-11-7-20-14-24/h7,11,14,16-17H,3-6,8-10,12-13H2,1-2H3
• InChIKey: HWUPFZUKMSRKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6360664
• LogD (pH = 7.4): -2.5383527
• Log P: -0.95985574
• 摩尔折射率: 105.6521 cm^3
• 极化性: 39.51116 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.22
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4