N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 338176
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)c(cc([nH]1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1[nH]c(cc1C)C)CC1CCCN1CC
• InChI: InChI=1S/C23H40N4O2/c1-5-26-10-6-7-21(26)17-27(23(28)22-18(2)15-19(3)24-22)16-20-8-11-25(12-9-20)13-14-29-4/h15,20-21,24H,5-14,16-17H2,1-4H3
• InChIKey: FZSCIEGFKCUOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.075549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8491797
• LogD (pH = 7.4): -0.47244468
• Log P: 2.2655547
• 摩尔折射率: 121.0485 cm^3
• 极化性: 46.153297 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.72
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 7