N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-4-carboxamide

• ChemBase编号: 558800
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C23H37N3O2/c1-24-13-11-21(12-14-24)23(27)25(2)18-20-9-16-26(17-10-20)15-8-19-4-6-22(28-3)7-5-19/h4-7,20-21H,8-18H2,1-3H3
• InChIKey: CLDMLDGSLUUCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-4-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.069425
• LogD (pH = 7.4): -0.8311394
• Log P: 2.2465596
• 摩尔折射率: 116.0855 cm^3
• 极化性: 45.044884 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6