N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 365090
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: O1c2c(C=C(CN3CCC(CCC(=O)NCC4N(CCC4)CC)CC3)C1)cccc2OC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C26H39N3O3/c1-3-29-13-5-7-23(29)17-27-25(30)10-9-20-11-14-28(15-12-20)18-21-16-22-6-4-8-24(31-2)26(22)32-19-21/h4,6,8,16,20,23H,3,5,7,9-15,17-19H2,1-2H3,(H,27,30)
• InChIKey: GYNZHPBDOZVAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.075869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3920305
• LogD (pH = 7.4): 0.00524248
• Log P: 2.6544142
• 摩尔折射率: 129.8969 cm^3
• 极化性: 50.424088 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.15
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7