1-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}piperazine

• ChemBase编号: 397165
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCN(CC2)C)CC1)CN1CCCC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H33N7O/c1-22-11-13-26(14-12-22)19(27)25-9-5-16(6-10-25)18-21-20-17(23(18)2)15-24-7-3-4-8-24/h16H,3-15H2,1-2H3
• InChIKey: OFMJPQROQDAGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}piperazine
• 别名: 1-methyl-4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.605998
• LogD (pH = 7.4): -0.9347763
• Log P: -0.66412807
• 摩尔折射率: 108.4948 cm^3
• 极化性: 40.709766 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3