N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 559876
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: n1c(sc2c1CCCC2)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc2c(s1)CCCC2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H27N5OS/c29-23(25-18-6-8-19(9-7-18)28-13-3-12-24-28)17-10-14-27(15-11-17)16-22-26-20-4-1-2-5-21(20)30-22/h3,6-9,12-13,17H,1-2,4-5,10-11,14-16H2,(H,25,29)
• InChIKey: QIMKAIUCIBXWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6571177
• LogD (pH = 7.4): 3.3146188
• Log P: 3.6984425
• 摩尔折射率: 121.1535 cm^3
• 极化性: 46.1287 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5