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

• ChemBase编号: 578144
• 分子式: C18H34N6
• 平均质量: 334.50276
• 单一同位素质量: 334.28449512
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC(N)(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC(N)(C)C)CN1CCCCC1
• InChI: InChI=1S/C18H34N6/c1-18(2,19)14-24-11-7-8-15(12-24)17-21-20-16(22(17)3)13-23-9-5-4-6-10-23/h15H,4-14,19H2,1-3H3
• InChIKey: WCUFJKSKLWRKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.221513
• LogD (pH = 7.4): -1.9900125
• Log P: 0.64869547
• 摩尔折射率: 101.1572 cm^3
• 极化性: 38.691254 Å^3
• 极化表面积: 63.21 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.96
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5