N-cyclopropyl-4-methoxy-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 711545
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-7-8-20(22(26)24-16-5-6-16)21(14-19)28-18-9-12-25(13-10-18)15-17-4-2-3-11-23-17/h2-4,7-8,11,14,16,18H,5-6,9-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: JKRQXONUGNRMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23277438
• LogD (pH = 7.4): 1.6449013
• Log P: 1.8128629
• 摩尔折射率: 107.5553 cm^3
• 极化性: 41.691505 Å^3
• 极化表面积: 63.69 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: 1.72
• LOG S: -3.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6