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

• ChemBase编号: 615870
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c([nH]nc1C)C1CN(Cc2ccc(cc2)OCCCN(C)C)CCC1
• Canonical SMILES: CN(CCCOc1ccc(cc1)CN1CCCC(C1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C20H31N5O/c1-16-21-20(23-22-16)18-6-4-12-25(15-18)14-17-7-9-19(10-8-17)26-13-5-11-24(2)3/h7-10,18H,4-6,11-15H2,1-3H3,(H,21,22,23)
• InChIKey: RDEKWDJPWHGXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -3.8220835
• LogD (pH = 7.4): -0.51183397
• Log P: 2.3117347
• 摩尔折射率: 107.5172 cm^3
• 极化性: 40.787113 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.464846
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.49
• LOG S: -2.07
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1