2-phenyl-N-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 543621
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(s2)CCCC3)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nc2c(s1)CCCC2)Cc1ccccc1
• InChI: InChI=1S/C24H29N5OS/c30-23(16-18-6-2-1-3-7-18)27-22-10-13-25-29(22)19-11-14-28(15-12-19)17-24-26-20-8-4-5-9-21(20)31-24/h1-3,6-7,10,13,19H,4-5,8-9,11-12,14-17H2,(H,27,30)
• InChIKey: AFFKJWVUUSWTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-phenyl-N-{2-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-phenyl-N-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.409968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5709122
• LogD (pH = 7.4): 3.1828704
• Log P: 3.504295
• 摩尔折射率: 135.3952 cm^3
• 极化性: 47.220673 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.47
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6