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

• ChemBase编号: 708891
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C26H40N4O/c1-4-30-13-5-6-22(30)17-27-26(31)10-8-21-11-14-29(15-12-21)18-25-20(3)23-16-19(2)7-9-24(23)28-25/h7,9,16,21-22,28H,4-6,8,10-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: OUJICUPNIZKXJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.013905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4717443
• LogD (pH = 7.4): 0.68732774
• Log P: 3.9242797
• 摩尔折射率: 129.9029 cm^3
• 极化性: 51.38084 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.33
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 7