3-chloro-N-cyclopentyl-4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 355064
• 分子式: C23H29ClN4O3
• 平均质量: 444.95436
• 单一同位素质量: 444.19281849
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H29ClN4O3/c1-15-13-20(27(2)26-15)23(30)28-11-9-18(10-12-28)31-21-8-7-16(14-19(21)24)22(29)25-17-5-3-4-6-17/h7-8,13-14,17-18H,3-6,9-12H2,1-2H3,(H,25,29)
• InChIKey: GPYAPSPWVHPELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.435623
• LogD (pH = 7.4): 2.4357421
• Log P: 2.4357438
• 摩尔折射率: 131.4795 cm^3
• 极化性: 45.49997 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -7.18
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5