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

• ChemBase编号: 581270
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCC1=CCCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H29ClN2O3/c1-16(26)25-13-10-19(11-14-25)28-21-8-7-18(23)15-20(21)22(27)24-12-9-17-5-3-2-4-6-17/h5,7-8,15,19H,2-4,6,9-14H2,1H3,(H,24,27)
• InChIKey: YNWRYECFLPITSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8229547
• LogD (pH = 7.4): 2.8229547
• Log P: 2.8229547
• 摩尔折射率: 112.2964 cm^3
• 极化性: 42.84671 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6