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

• ChemBase编号: 506158
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-26-14-16(13-24-26)15-27-10-8-19(9-11-27)29-21-7-6-17(12-20(21)23)22(28)25-18-4-2-3-5-18/h6-7,12-14,18-19H,2-5,8-11,15H2,1H3,(H,25,28)
• InChIKey: AFJCTLZQQAGXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-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): 0.85008216
• LogD (pH = 7.4): 2.5543382
• Log P: 3.0277767
• 摩尔折射率: 126.6814 cm^3
• 极化性: 44.221466 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6