3-chloro-N-cyclopentyl-4-({1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 459183
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C(CCn2nccc2)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)CCn1cccn1
• InChI: InChI=1S/C24H33ClN4O2/c1-18(9-16-29-13-4-12-26-29)28-14-10-21(11-15-28)31-23-8-7-19(17-22(23)25)24(30)27-20-5-2-3-6-20/h4,7-8,12-13,17-18,20-21H,2-3,5-6,9-11,14-16H2,1H3,(H,27,30)
• InChIKey: JMMKTMXQRASFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3413603
• LogD (pH = 7.4): 1.8945695
• Log P: 3.5815592
• 摩尔折射率: 135.442 cm^3
• 极化性: 47.902065 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8