1-(diphenylmethyl)-4-(piperidin-3-ylmethyl)piperazine

• ChemBase编号: 524577
• 分子式: C23H31N3
• 平均质量: 349.51234
• 单一同位素质量: 349.25179801
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(CC2CNCCC2)CC1
• Canonical SMILES: C1CCC(CN1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H31N3/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)26-16-14-25(15-17-26)19-20-8-7-13-24-18-20/h1-6,9-12,20,23-24H,7-8,13-19H2
• InChIKey: VNDVISUTMASKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-(piperidin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-(piperidin-3-ylmethyl)piperazine
• 别名: 1-(diphenylmethyl)-4-(3-piperidinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1808882
• LogD (pH = 7.4): 0.0051546707
• Log P: 3.691918
• 摩尔折射率: 109.8092 cm^3
• 极化性: 43.397255 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.17
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5