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

• ChemBase编号: 621214
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(CCc1ccccn1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H26ClN3O3/c1-16(27)26-13-9-19(10-14-26)29-21-7-6-17(23)15-20(21)22(28)25(2)12-8-18-5-3-4-11-24-18/h3-7,11,15,19H,8-10,12-14H2,1-2H3
• InChIKey: OFKYDMKEUSFOJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7526245
• LogD (pH = 7.4): 1.796013
• Log P: 1.7965975
• 摩尔折射率: 112.553 cm^3
• 极化性: 43.31135 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -3.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6