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

• ChemBase编号: 776127
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C26H40N4O2/c1-4-30-13-5-6-21(30)17-27-26(31)10-7-20-11-14-29(15-12-20)18-25-19(2)23-16-22(32-3)8-9-24(23)28-25/h8-9,16,20-21,28H,4-7,10-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: QRGBIAUVAZGENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.022339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0760465
• LogD (pH = 7.4): 0.16312861
• Log P: 3.2531872
• 摩尔折射率: 131.3249 cm^3
• 极化性: 52.106155 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 4.15
• LOG S: -3.66
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7