1-(1-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 767893
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCC(n2nnc(c2)C(O)C)CC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1sc2c(c1Cl)cccc2)O
• InChI: InChI=1S/C18H21ClN4OS/c1-12(24)15-10-23(21-20-15)13-6-8-22(9-7-13)11-17-18(19)14-4-2-3-5-16(14)25-17/h2-5,10,12-13,24H,6-9,11H2,1H3
• InChIKey: ZJHDLTHRFMQNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(1-{1-[(3-chloro-1-benzothien-2-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.816682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6211058
• LogD (pH = 7.4): 2.395218
• Log P: 3.2669046
• 摩尔折射率: 112.0987 cm^3
• 极化性: 39.97585 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.97
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4