1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 858408
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCC1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5/c1-25-21(16-26-10-4-5-11-26)23-24-22(25)17-8-12-27(13-9-17)20-14-18-6-2-3-7-19(18)15-20/h2-3,6-7,17,20H,4-5,8-16H2,1H3
• InChIKey: LWBLAXOWVPAWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.645054
• LogD (pH = 7.4): 0.15310156
• Log P: 2.2608414
• 摩尔折射率: 112.0508 cm^3
• 极化性: 42.19802 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.58
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4