1-(diphenylmethyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 522775
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H33N3/c1-25-14-12-21(13-15-25)20-26-16-18-27(19-17-26)24(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,21,24H,12-20H2,1H3
• InChIKey: OBTIOJSWRDKMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-(diphenylmethyl)-4-[(1-methyl-4-piperidinyl)methyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2607985
• LogD (pH = 7.4): 0.8286754
• Log P: 4.033409
• 摩尔折射率: 115.2027 cm^3
• 极化性: 45.244247 Å^3
• 极化表面积: 9.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.63
• 极化表面积: 9.72 Å^2