[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 655867
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-25-11-13-26(14-12-25)16-23-17-27(18-24(23)19-28)15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-10,23-24,28H,11-19H2,1H3/t23-,24-/m1/s1
• InChIKey: RTWODNCKBGVWMH-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(biphenyl-4-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4642928
• LogD (pH = 7.4): -0.51350445
• Log P: 2.4632335
• 摩尔折射率: 117.6578 cm^3
• 极化性: 47.225964 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.5
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6