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

• ChemBase编号: 505532
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ncsc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cscn1)CN1CCOCC1
• InChI: InChI=1S/C17H26N6OS/c1-21-16(11-22-5-7-24-8-6-22)19-20-17(21)14-3-2-4-23(9-14)10-15-12-25-13-18-15/h12-14H,2-11H2,1H3
• InChIKey: WICMUAFWPCRTPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6101865
• LogD (pH = 7.4): -0.062176585
• Log P: 0.14439876
• 摩尔折射率: 100.3817 cm^3
• 极化性: 37.884205 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.08
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5