N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-amine

• ChemBase编号: 538865
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)CCc1ccccn1
• InChI: InChI=1S/C19H29N5O2S/c1-15-19(16(2)23(4)21-15)27(25,26)24-12-7-9-18(14-24)22(3)13-10-17-8-5-6-11-20-17/h5-6,8,11,18H,7,9-10,12-14H2,1-4H3
• InChIKey: VMTGNQNIZAYRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(trimethylpyrazol-4-ylsulfonyl)piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1602476
• LogD (pH = 7.4): 0.57083535
• Log P: 1.0949147
• 摩尔折射率: 118.5171 cm^3
• 极化性: 41.867104 Å^3
• 极化表面积: 71.33 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: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5