{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 767587
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: n1c(sc(c1)CN1CC(CCc2ccccc2)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C19H26N2OS/c1-16-20-12-18(23-16)13-21-11-5-9-19(14-21,15-22)10-8-17-6-3-2-4-7-17/h2-4,6-7,12,22H,5,8-11,13-15H2,1H3
• InChIKey: OIXCFDGFZBTFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3833794
• LogD (pH = 7.4): 2.1495967
• Log P: 3.1644495
• 摩尔折射率: 96.1173 cm^3
• 极化性: 37.370785 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.52
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6