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

• ChemBase编号: 772409
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C16H29N5O/c1-19(2)12-15-17-18-16(20(15)3)13-4-8-21(9-5-13)14-6-10-22-11-7-14/h13-14H,4-12H2,1-3H3
• InChIKey: PKYGLIRRZSWBMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.7025914
• LogD (pH = 7.4): -2.2580802
• Log P: -0.29655993
• 摩尔折射率: 90.6379 cm^3
• 极化性: 34.172836 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.2
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4