2-({[(3S,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol

• ChemBase编号: 761474
• 分子式: C30H33F3N4O2
• 平均质量: 538.6038296
• 单一同位素质量: 538.25556098
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NCc1c(O)cccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccccc1O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H33F3N4O2/c31-30(32,33)24-10-6-11-26(17-24)35-13-15-36(16-14-35)29(39)27-18-25(34-19-23-9-4-5-12-28(23)38)21-37(27)20-22-7-2-1-3-8-22/h1-12,17,25,27,34,38H,13-16,18-21H2/t25-,27-/m0/s1
• InChIKey: KQDDWOCWKDQARN-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3S,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• IUPAC传统名: 2-({[(3S,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• 别名: 2-({[(3S,5S)-1-benzyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.315106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5870444
• LogD (pH = 7.4): 2.9502196
• Log P: 3.7926152
• 摩尔折射率: 146.453 cm^3
• 极化性: 55.251892 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.74
• LOG S: -5.22
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7