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

• ChemBase编号: 836636
• 分子式: C20H32ClN3O3
• 平均质量: 397.93938
• 单一同位素质量: 397.21321958
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)n(cc(c1)Cl)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(cn1C)Cl)CC1CCCO1
• InChI: InChI=1S/C20H32ClN3O3/c1-22-14-17(21)12-19(22)20(25)24(15-18-4-3-10-27-18)13-16-5-7-23(8-6-16)9-11-26-2/h12,14,16,18H,3-11,13,15H2,1-2H3
• InChIKey: HCOWMDZPHXOAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-chloro-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1478994
• LogD (pH = 7.4): 0.51681894
• Log P: 1.9578646
• 摩尔折射率: 108.8349 cm^3
• 极化性: 41.779495 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.5
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8