5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 413298
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: c1(C(=O)N(CC#C)CC=C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: C=CCN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)CC#C
• InChI: InChI=1S/C23H29ClN2O2/c1-3-13-26(14-4-2)23(27)21-17-18(24)9-10-22(21)28-20-11-15-25(16-12-20)19-7-5-6-8-19/h1,4,9-10,17,19-20H,2,5-8,11-16H2
• InChIKey: ZBFQGBRQVLPWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-5-chloro-2-[(1-cyclopentyl-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): 0.6923711
• LogD (pH = 7.4): 2.0309486
• Log P: 4.0584526
• 摩尔折射率: 114.805 cm^3
• 极化性: 43.891125 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8