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

• ChemBase编号: 638646
• 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(C)CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCC1CCCCN1C
• InChI: InChI=1S/C21H33N3O3/c1-23-12-9-18(10-13-23)27-19-8-7-16(14-20(19)26-3)21(25)22-15-17-6-4-5-11-24(17)2/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3,(H,22,25)
• InChIKey: CIJVRDZRXLNYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7921672
• LogD (pH = 7.4): -0.25857112
• Log P: 1.6878035
• 摩尔折射率: 108.2419 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.52
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5