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

• ChemBase编号: 755506
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)CCn1nnnc1C
• InChI: InChI=1S/C16H28N6O/c1-13(20-8-3-4-9-20)15-5-10-21(11-6-15)16(23)7-12-22-14(2)17-18-19-22/h13,15H,3-12H2,1-2H3
• InChIKey: FHVBKNOBDKRQJC-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-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3467429
• LogD (pH = 7.4): -2.8112125
• Log P: 0.14096136
• 摩尔折射率: 102.6038 cm^3
• 极化性: 34.233288 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5