3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 719812
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)S(=O)(=O)c1c(C)noc1C)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O4S/c1-16-21(17(2)29-23-16)30(27,28)25-13-6-7-18(15-25)9-10-20(26)24(3)14-11-19-8-4-5-12-22-19/h4-5,8,12,18H,6-7,9-11,13-15H2,1-3H3
• InChIKey: VRBDADCBNKHMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9280593
• LogD (pH = 7.4): 0.9714505
• Log P: 0.972035
• 摩尔折射率: 114.922 cm^3
• 极化性: 44.61023 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -3.09
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7