4-cyano-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 646356
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)n(cc(c1)C#N)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(cn1C)C#N)CC1CCCO1
• InChI: InChI=1S/C21H32N4O3/c1-23-14-18(13-22)12-20(23)21(26)25(16-19-4-3-10-28-19)15-17-5-7-24(8-6-17)9-11-27-2/h12,14,17,19H,3-11,15-16H2,1-2H3
• InChIKey: FJFIGYXLTQTWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8958479
• LogD (pH = 7.4): -0.23112953
• Log P: 1.2099161
• 摩尔折射率: 109.7517 cm^3
• 极化性: 41.71819 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -3.01
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8