1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 407626
• 分子式: C27H34FN5OS
• 平均质量: 495.6551632
• 单一同位素质量: 495.24680995
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)CSc2ncccc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CSc1ccccn1)Cc1ccc(cc1)F)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H34FN5OS/c1-20-23(18-32(3)30-20)17-31(2)25(16-21-7-9-24(28)10-8-21)22-11-14-33(15-12-22)27(34)19-35-26-6-4-5-13-29-26/h4-10,13,18,22,25H,11-12,14-17,19H2,1-3H3
• InChIKey: KXHUIYSQZZMMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• Acid pKa: 18.791613
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4306555
• LogD (pH = 7.4): 1.8360584
• Log P: 3.7720206
• 摩尔折射率: 152.4521 cm^3
• 极化性: 53.844845 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9