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

• ChemBase编号: 438097
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(C1N(C)CCCC1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCCCN1C)C
• InChI: InChI=1S/C23H37N3O2/c1-24-14-5-4-6-22(24)23(27)25(2)18-20-12-16-26(17-13-20)15-11-19-7-9-21(28-3)10-8-19/h7-10,20,22H,4-6,11-18H2,1-3H3
• InChIKey: HKBIRBARIVUGNC-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-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.868177
• LogD (pH = 7.4): 0.43786046
• Log P: 2.7137547
• 摩尔折射率: 115.6755 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: 3.56
• LOG S: -1.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6