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

• ChemBase编号: 464034
• 分子式: C23H36ClN3O2
• 平均质量: 422.00384
• 单一同位素质量: 421.24960509
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCCCC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCCCC1)C
• InChI: InChI=1S/C23H36ClN3O2/c1-26(2)15-12-25-23(28)19-8-9-22(21(24)16-19)29-20-10-13-27(14-11-20)17-18-6-4-3-5-7-18/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3,(H,25,28)
• InChIKey: YBYLUGRKLXCKQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6408446
• LogD (pH = 7.4): 0.3186217
• Log P: 3.6536696
• 摩尔折射率: 120.5163 cm^3
• 极化性: 46.7814 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: 4.63
• LOG S: -4.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7