[(5-{1-[(1,4-dimethylpiperidin-4-yl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 549234
• 分子式: C20H38N6
• 平均质量: 362.55592
• 单一同位素质量: 362.31579525
• SMILES: n1(c(nnc1C1CCN(CC2(CCN(CC2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1(C)CCN(CC1)C)CN(C)C
• InChI: InChI=1S/C20H38N6/c1-6-26-18(15-23(3)4)21-22-19(26)17-7-11-25(12-8-17)16-20(2)9-13-24(5)14-10-20/h17H,6-16H2,1-5H3
• InChIKey: AKPUOFSJEYVOPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.6323195
• LogD (pH = 7.4): -2.7825136
• Log P: 0.9644697
• 摩尔折射率: 111.5782 cm^3
• 极化性: 42.378365 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.68
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6