N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 529329
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)(CC1)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1(CC1)c1ccccc1)CC1CCCN1CC
• InChI: InChI=1S/C26H41N3O2/c1-3-28-15-7-10-24(28)21-29(20-22-11-16-27(17-12-22)18-19-31-2)25(30)26(13-14-26)23-8-5-4-6-9-23/h4-6,8-9,22,24H,3,7,10-21H2,1-2H3
• InChIKey: CRLZOSNQHIPWHP-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}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9243748
• LogD (pH = 7.4): 0.46067524
• Log P: 3.1681266
• 摩尔折射率: 127.546 cm^3
• 极化性: 49.937138 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -1.91
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8