1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 735208
• 分子式: C18H26ClN5O2S
• 平均质量: 411.94934
• 单一同位素质量: 411.14957378
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C)CCc1ccccn1
• InChI: InChI=1S/C18H26ClN5O2S/c1-14-17(18(19)23(3)21-14)27(25,26)24-11-6-8-16(13-24)22(2)12-9-15-7-4-5-10-20-15/h4-5,7,10,16H,6,8-9,11-13H2,1-3H3
• InChIKey: HAUWEQPMAOHMJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0406387
• LogD (pH = 7.4): 0.6903309
• Log P: 1.2144086
• 摩尔折射率: 118.1733 cm^3
• 极化性: 42.072113 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: 2.06
• LOG S: -2.3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5