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

• ChemBase编号: 468808
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(ccc3)C)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C24H32ClN3O2/c1-18-5-4-6-19(15-18)17-28-12-9-21(10-13-28)30-23-8-7-20(16-22(23)25)24(29)26-11-14-27(2)3/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,26,29)
• InChIKey: MBCZSZZQNMFWFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0372188
• LogD (pH = 7.4): 1.4503753
• Log P: 3.7772808
• 摩尔折射率: 124.4251 cm^3
• 极化性: 47.81666 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.44
• LOG S: -4.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7