N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 538953
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-4-24-11-5-6-17(24)15-22-21(25)16-7-8-19(20(14-16)26-3)27-18-9-12-23(2)13-10-18/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3,(H,22,25)
• InChIKey: PYVGNQVGOIZYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.683447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.192497
• LogD (pH = 7.4): -0.70440644
• Log P: 1.6000428
• 摩尔折射率: 108.3895 cm^3
• 极化性: 41.88991 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5