3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 586044
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)Cc1ccn[nH]1
• InChI: InChI=1S/C22H30N4O2/c1-25(16-18-9-12-23-24-18)22(27)17-5-4-8-21(15-17)28-20-10-13-26(14-11-20)19-6-2-3-7-19/h4-5,8-9,12,15,19-20H,2-3,6-7,10-11,13-14,16H2,1H3,(H,23,24)
• InChIKey: VJXZQPSIPLHJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9389537
• LogD (pH = 7.4): 0.3541323
• Log P: 2.4437332
• 摩尔折射率: 111.4348 cm^3
• 极化性: 42.402477 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: 2.38
• LOG S: -4.39
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6