1-methyl-4-{1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl}piperazine

• ChemBase编号: 535386
• 分子式: C22H29N3
• 平均质量: 335.48576
• 单一同位素质量: 335.23614794
• SMILES: N1(C2CN(CC2)Cc2ccc(c3ccccc3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H29N3/c1-23-13-15-25(16-14-23)22-11-12-24(18-22)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,22H,11-18H2,1H3
• InChIKey: DYXAUOVESIOYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl}piperazine
• 别名: 1-[1-(biphenyl-4-ylmethyl)pyrrolidin-3-yl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.114605
• LogD (pH = 7.4): 0.90876114
• Log P: 3.375834
• 摩尔折射率: 106.3727 cm^3
• 极化性: 42.981262 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.46
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4