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

• ChemBase编号: 568436
• 分子式: C25H34ClN3O2
• 平均质量: 444.00936
• 单一同位素质量: 443.23395502
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccc(cc3)CC)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C25H34ClN3O2/c1-4-19-5-7-20(8-6-19)18-29-14-11-22(12-15-29)31-24-10-9-21(17-23(24)26)25(30)27-13-16-28(2)3/h5-10,17,22H,4,11-16,18H2,1-3H3,(H,27,30)
• InChIKey: BYCBJXQJEQAIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4-ethylbenzyl)-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): -1.5069451
• LogD (pH = 7.4): 1.9993817
• Log P: 4.2218494
• 摩尔折射率: 129.0261 cm^3
• 极化性: 49.65817 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7