dimethyl[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 556235
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H29N5/c1-15-6-5-7-16(12-15)13-24-10-8-17(9-11-24)19-21-20-18(23(19)4)14-22(2)3/h5-7,12,17H,8-11,13-14H2,1-4H3
• InChIKey: JSOLFGINPZQHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(3-methylbenzyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2336555
• LogD (pH = 7.4): 0.43493545
• Log P: 1.9801484
• 摩尔折射率: 101.8162 cm^3
• 极化性: 38.21056 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.38
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5