3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 694928
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3nc(ccc3)C)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H31ClN4O2/c1-17-5-4-6-19(26-17)16-28-12-9-20(10-13-28)30-22-8-7-18(15-21(22)24)23(29)25-11-14-27(2)3/h4-8,15,20H,9-14,16H2,1-3H3,(H,25,29)
• InChIKey: ALZIFGFMUAPVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.293108
• LogD (pH = 7.4): 0.921863
• Log P: 2.259029
• 摩尔折射率: 121.2963 cm^3
• 极化性: 46.920456 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.14
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7