3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 617028
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)CC#C
• InChI: InChI=1S/C23H31ClN2O2/c1-6-12-26(13-7-2)22(27)18-8-9-21(20(24)16-18)28-19-10-14-25(15-11-19)17-23(3,4)5/h1,7-9,16,19H,2,10-15,17H2,3-5H3
• InChIKey: YTJOGYHFFRAWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0517248
• LogD (pH = 7.4): 2.5621982
• Log P: 4.3260546
• 摩尔折射率: 116.5341 cm^3
• 极化性: 44.643456 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9