[4-(3-phenylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 632506
• 分子式: C23H32N2OS
• 平均质量: 384.57798
• 单一同位素质量: 384.22353465
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H32N2OS/c26-18-23(12-6-9-19-7-2-1-3-8-19)13-15-25(16-14-23)17-22-24-20-10-4-5-11-21(20)27-22/h1-3,7-8,26H,4-6,9-18H2
• InChIKey: SXMSPATTYQSUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-phenylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(3-phenylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• 别名: [4-(3-phenylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): 2.5182178
• LogD (pH = 7.4): 4.232109
• Log P: 4.7293825
• 摩尔折射率: 112.971 cm^3
• 极化性: 43.929607 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: 4.61
• LOG S: -5.08
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7