{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 671635
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: n1c(sc(c1)CN1CCC(CC1)(CO)CCCc1ccccc1)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H28N2OS/c1-17-21-14-19(24-17)15-22-12-10-20(16-23,11-13-22)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,14,23H,5,8-13,15-16H2,1H3
• InChIKey: OASOCFXPKYFLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• 别名: [1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70437586
• LogD (pH = 7.4): 2.4738245
• Log P: 3.4531107
• 摩尔折射率: 100.8723 cm^3
• 极化性: 39.214058 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.05
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7