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

• ChemBase编号: 613597
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(sc2c1cccc2)C)CN1CCC(n2nnc(c2)CC(O)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1c(C)sc2c1cccc2)O
• InChI: InChI=1S/C20H26N4OS/c1-14(25)11-16-12-24(22-21-16)17-7-9-23(10-8-17)13-19-15(2)26-20-6-4-3-5-18(19)20/h3-6,12,14,17,25H,7-11,13H2,1-2H3
• InChIKey: YFCPXLZNTBUOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08730953
• LogD (pH = 7.4): 1.2936776
• Log P: 3.2611048
• 摩尔折射率: 117.1904 cm^3
• 极化性: 41.606995 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.85
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5