2-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidin-1-yl)benzamide

• ChemBase编号: 667936
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H25ClN2O2/c23-20-9-8-18(25-10-4-1-5-11-25)13-19(20)22(26)24-14-16-12-17-6-2-3-7-21(17)27-15-16/h2-3,6-9,13,16H,1,4-5,10-12,14-15H2,(H,24,26)
• InChIKey: YGIFFFJOESOGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidin-1-yl)benzamide
• IUPAC传统名: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidin-1-yl)benzamide
• 别名: 2-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-piperidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.670715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.389196
• LogD (pH = 7.4): 4.3983583
• Log P: 4.3984766
• 摩尔折射率: 109.8805 cm^3
• 极化性: 41.55552 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4