1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine

• ChemBase编号: 666095
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(CC2)N(CCOc2ccc(cc2)C)C)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C28H40N4O2/c1-4-30-17-19-32(20-18-30)28(33)24-7-9-26(10-8-24)31-15-13-25(14-16-31)29(3)21-22-34-27-11-5-23(2)6-12-27/h5-12,25H,4,13-22H2,1-3H3
• InChIKey: VTAFPYBIBUONAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2661084
• LogD (pH = 7.4): 1.6022272
• Log P: 3.7674868
• 摩尔折射率: 141.2016 cm^3
• 极化性: 53.72398 Å^3
• 极化表面积: 39.26 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: 0
• Log P: 4.87
• LOG S: -3.96
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7