5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 564132
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1ccn[nH]1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-26(15-17-8-11-24-25-17)22(28)20-14-16(23)6-7-21(20)29-19-9-12-27(13-10-19)18-4-2-3-5-18/h6-8,11,14,18-19H,2-5,9-10,12-13,15H2,1H3,(H,24,25)
• InChIKey: FGLJELMGJJAHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.973947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31859007
• LogD (pH = 7.4): 1.019766
• Log P: 3.047778
• 摩尔折射率: 116.2396 cm^3
• 极化性: 44.27741 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6