1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazine

• ChemBase编号: 562819
• 分子式: C18H32N4S
• 平均质量: 336.53848
• 单一同位素质量: 336.23476804
• SMILES: n1c(csc1C)CN1CCN(CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)CN1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H32N4S/c1-15(2)22-6-4-17(5-7-22)12-20-8-10-21(11-9-20)13-18-14-23-16(3)19-18/h14-15,17H,4-13H2,1-3H3
• InChIKey: DYQMTFRPMUOEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(1-isopropylpiperidin-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(1-isopropylpiperidin-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.33455
• LogD (pH = 7.4): -1.5067905
• Log P: 1.8858814
• 摩尔折射率: 99.2142 cm^3
• 极化性: 38.765408 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.97
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5