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

• ChemBase编号: 784700
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N(C(=O)C1=CCCCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1=CCCCC1)CC1CCCN1CC
• InChI: InChI=1S/C23H41N3O2/c1-3-25-13-7-10-22(25)19-26(23(27)21-8-5-4-6-9-21)18-20-11-14-24(15-12-20)16-17-28-2/h8,20,22H,3-7,9-19H2,1-2H3
• InChIKey: OGCKQGXULIGXDJ-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}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclohex-1-ene-1-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5045633
• LogD (pH = 7.4): -0.15086518
• Log P: 2.6624022
• 摩尔折射率: 117.6289 cm^3
• 极化性: 45.621 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.91
• LOG S: -1.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7