3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide

• ChemBase编号: 585603
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCCO
• Canonical SMILES: OCCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H31ClN2O3/c1-20(2,3)14-23-10-7-16(8-11-23)26-18-6-5-15(13-17(18)21)19(25)22-9-4-12-24/h5-6,13,16,24H,4,7-12,14H2,1-3H3,(H,22,25)
• InChIKey: CKJQBFVKRUEHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.666338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76197857
• LogD (pH = 7.4): 0.7477372
• Log P: 2.5129035
• 摩尔折射率: 106.0522 cm^3
• 极化性: 41.090153 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8