(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 360890
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-23-11-13-25(14-12-23)21-16-24(17-22(21)26)15-18-7-9-20(10-8-18)27-19-5-3-2-4-6-19/h2-10,21-22,26H,11-17H2,1H3/t21-,22-/m0/s1
• InChIKey: RETAREQWPZAOLF-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4-phenoxybenzyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1382031
• LogD (pH = 7.4): 1.0902123
• Log P: 2.5386012
• 摩尔折射率: 108.5744 cm^3
• 极化性: 42.830437 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.21
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5