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

• ChemBase编号: 665010
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H33ClN4O2/c1-3-29-16-19(17(2)27-29)15-28-12-10-21(11-13-28)31-23-9-8-18(14-22(23)25)24(30)26-20-6-4-5-7-20/h8-9,14,16,20-21H,3-7,10-13,15H2,1-2H3,(H,26,30)
• InChIKey: XSBVGBBLWGKONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): 1.2228906
• LogD (pH = 7.4): 2.9574816
• Log P: 3.515955
• 摩尔折射率: 136.0215 cm^3
• 极化性: 47.818714 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6