1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 782140
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2cc(ccc2)C)CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H35N3O/c1-19-4-3-5-21(16-19)18-24-12-10-23(11-13-24)17-20-6-8-22(9-7-20)14-15-25-2/h3-5,16,20H,6-15,17-18H2,1-2H3
• InChIKey: VCQOCCNPJBMDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5774176
• LogD (pH = 7.4): -0.471344
• Log P: 2.715615
• 摩尔折射率: 107.0046 cm^3
• 极化性: 41.722694 Å^3
• 极化表面积: 18.95 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: 1.99
• LOG S: -2.41
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7