(1r,4r)-4-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 633692
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: c1(nc(cs1)C)C(N(C[C@@H]1CC[C@H](CC1)O)C)C
• Canonical SMILES: CC(c1scc(n1)C)N(C[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C14H24N2OS/c1-10-9-18-14(15-10)11(2)16(3)8-12-4-6-13(17)7-5-12/h9,11-13,17H,4-8H2,1-3H3/t11?,12-,13-
• InChIKey: FYQJTPICKHHAMJ-VLXSWZPNSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)cyclohexan-1-ol
• 别名: trans-4-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.082466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7674519
• LogD (pH = 7.4): 0.9901687
• Log P: 2.074301
• 摩尔折射率: 75.636 cm^3
• 极化性: 29.69148 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.55
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4