N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(propan-2-yloxy)benzamide

• ChemBase编号: 394154
• 分子式: C25H33ClN2O2
• 平均质量: 428.99472
• 单一同位素质量: 428.22305599
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C25H33ClN2O2/c1-19(2)30-24-10-6-22(7-11-24)25(29)27(3)18-21-13-16-28(17-14-21)15-12-20-4-8-23(26)9-5-20/h4-11,19,21H,12-18H2,1-3H3
• InChIKey: ONBCTGHXEFXHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(propan-2-yloxy)benzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-isopropoxy-N-methylbenzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-4-isopropoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7736425
• LogD (pH = 7.4): 3.3505962
• Log P: 4.9915357
• 摩尔折射率: 125.0019 cm^3
• 极化性: 48.10767 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7