N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 609801
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: N(C(=O)CCc1nccnc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1cnccn1)CC1CCCN1CC
• InChI: InChI=1S/C23H39N5O2/c1-3-27-12-4-5-22(27)19-28(23(29)7-6-21-17-24-10-11-25-21)18-20-8-13-26(14-9-20)15-16-30-2/h10-11,17,20,22H,3-9,12-16,18-19H2,1-2H3
• InChIKey: MNAHPEFLMSDPAN-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-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.7636943
• LogD (pH = 7.4): -2.4164426
• Log P: 0.41599178
• 摩尔折射率: 120.1361 cm^3
• 极化性: 47.020073 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.49
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9