3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 838119
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-22(20-10-8-18(9-11-20)16-24-13-4-5-14-24)25-15-12-23-21(17-25)19-6-2-1-3-7-19/h1-3,6-11,21,23H,4-5,12-17H2
• InChIKey: QTZYDDDWESAQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine
• 别名: 3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0790763
• LogD (pH = 7.4): 0.96461606
• Log P: 2.8667443
• 摩尔折射率: 106.0517 cm^3
• 极化性: 40.94247 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4