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

• ChemBase编号: 572222
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)CCN)CC1)CN1CCCC1)C
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H34N6/c1-26-21(17-27-12-2-3-13-27)24-25-22(26)20-9-14-28(15-10-20)16-19-6-4-18(5-7-19)8-11-23/h4-7,20H,2-3,8-17,23H2,1H3
• InChIKey: MWGTUVXXHBVDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethanamine
• 别名: 2-[4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.3410015
• LogD (pH = 7.4): -2.5390298
• Log P: 1.2869542
• 摩尔折射率: 117.5444 cm^3
• 极化性: 44.532314 Å^3
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.34
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 7