2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 324377
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)N(Cc2ncccc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccccn1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H27N3O4/c1-16(26)25-12-9-18(10-13-25)29-21-8-7-19(28-3)14-20(21)22(27)24(2)15-17-6-4-5-11-23-17/h4-8,11,14,18H,9-10,12-13,15H2,1-3H3
• InChIKey: OQPHNIZPMOJULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7801819
• LogD (pH = 7.4): 0.7976412
• Log P: 0.7978687
• 摩尔折射率: 109.512 cm^3
• 极化性: 42.11697 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 0.2
• LOG S: -2.12
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5