1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 444128
• 分子式: C21H38N6
• 平均质量: 374.56662
• 单一同位素质量: 374.31579525
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(CC2(CCN(CC2)C)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H38N6/c1-21(8-13-24(2)14-9-21)17-27-12-6-7-18(15-27)20-23-22-19(25(20)3)16-26-10-4-5-11-26/h18H,4-17H2,1-3H3
• InChIKey: MISKXIFFCODPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.879281
• LogD (pH = 7.4): -2.6175783
• Log P: 1.1693666
• 摩尔折射率: 114.2166 cm^3
• 极化性: 43.48965 Å^3
• 极化表面积: 40.43 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: 0
• Log P: 2.38
• LOG S: -2.96
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5