[(4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 362466
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(ncnn1CC)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H29N5/c1-4-24-19(20-15-21-24)14-23-12-6-5-7-18(23)17-10-8-16(9-11-17)13-22(2)3/h8-11,15,18H,4-7,12-14H2,1-3H3
• InChIKey: ACIVQVLXTCMBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8858867
• LogD (pH = 7.4): 1.0202693
• Log P: 2.6619606
• 摩尔折射率: 111.7213 cm^3
• 极化性: 38.354992 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6