3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 398037
• 分子式: C24H35ClN4O2
• 平均质量: 447.0133
• 单一同位素质量: 446.24485406
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C24H35ClN4O2/c1-5-28(15-16-29-12-6-11-26-29)23(30)19-7-8-22(21(25)17-19)31-20-9-13-27(14-10-20)18-24(2,3)4/h6-8,11-12,17,20H,5,9-10,13-16,18H2,1-4H3
• InChIKey: SRMBWFDBTHRXRB-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-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67843443
• LogD (pH = 7.4): 2.1887457
• Log P: 3.9531107
• 摩尔折射率: 137.5322 cm^3
• 极化性: 48.706028 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8