1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine

• ChemBase编号: 780342
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(csc1C)c1cc(N2CCC(N[C@@H]3CCOC3)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)N[C@H]1COCC1
• InChI: InChI=1S/C19H25N3OS/c1-14-20-19(13-24-14)15-3-2-4-18(11-15)22-8-5-16(6-9-22)21-17-7-10-23-12-17/h2-4,11,13,16-17,21H,5-10,12H2,1H3/t17-/m1/s1
• InChIKey: QZZOUTOZHSPNTL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine
• 别名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(3R)-tetrahydrofuran-3-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7697181
• LogD (pH = 7.4): 0.13583268
• Log P: 2.4412074
• 摩尔折射率: 98.6664 cm^3
• 极化性: 39.28951 Å^3
• 极化表面积: 37.39 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: 2.82
• LOG S: -3.1
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4