1-[1-(2-methoxyethyl)piperidine-3-carbonyl]-4-[(2-methoxyphenyl)methyl]piperazine

• ChemBase编号: 541262
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1CN(CCC1)CCOC)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COCCN1CCCC(C1)C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H33N3O3/c1-26-15-14-22-9-5-7-19(17-22)21(25)24-12-10-23(11-13-24)16-18-6-3-4-8-20(18)27-2/h3-4,6,8,19H,5,7,9-17H2,1-2H3
• InChIKey: LVQIFCGFJWXSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyethyl)piperidine-3-carbonyl]-4-[(2-methoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-[1-(2-methoxyethyl)piperidine-3-carbonyl]-4-[(2-methoxyphenyl)methyl]piperazine
• 别名: 1-(2-methoxybenzyl)-4-{[1-(2-methoxyethyl)piperidin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.768271
• LogD (pH = 7.4): -0.21592766
• Log P: 1.426543
• 摩尔折射率: 108.001 cm^3
• 极化性: 42.12043 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7