2-methoxy-N-{1-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 479583
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(CC2CNCC2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-5-3-2-4-18(19)21(27)24-20-7-11-23-26(20)17-8-12-25(13-9-17)15-16-6-10-22-14-16/h2-5,7,11,16-17,22H,6,8-10,12-15H2,1H3,(H,24,27)
• InChIKey: LGDIDJUKFNCOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methoxy-N-{1-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6740384
• LogD (pH = 7.4): -2.8268895
• Log P: 1.0415158
• 摩尔折射率: 121.9371 cm^3
• 极化性: 42.19689 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.296825

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6