3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 632146
• 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(Cc3cc(cc(c3)C)C)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H34ClN3O2/c1-18-13-19(2)15-20(14-18)17-29-10-7-22(8-11-29)31-24-6-5-21(16-23(24)26)25(30)27-9-12-28(3)4/h5-6,13-16,22H,7-12,17H2,1-4H3,(H,27,30)
• InChIKey: VBCFFJNKDPNDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3,5-dimethylbenzyl)-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): -1.576246
• LogD (pH = 7.4): 1.8953103
• Log P: 4.2907023
• 摩尔折射率: 129.4663 cm^3
• 极化性: 49.581314 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: 4.94
• LOG S: -5.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7