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

• ChemBase编号: 318495
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(C(=O)N(CC#C)CC=C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: C=CCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)CC#C
• InChI: InChI=1S/C23H28N2O4/c1-4-12-24(13-5-2)23(27)20-16-19(28-3)8-9-21(20)29-18-10-14-25(15-11-18)22(26)17-6-7-17/h1,5,8-9,16-18H,2,6-7,10-15H2,3H3
• InChIKey: BHVKLCYSYKMVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.948725
• LogD (pH = 7.4): 1.9487252
• Log P: 1.9487252
• 摩尔折射率: 111.7206 cm^3
• 极化性: 42.40066 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -4.0
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8