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

• ChemBase编号: 717455
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C2CN(Cc3cc(Oc4ccccc4)ccc3)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-23-12-14-25(15-13-23)20-10-11-24(18-20)17-19-6-5-9-22(16-19)26-21-7-3-2-4-8-21/h2-9,16,20H,10-15,17-18H2,1H3
• InChIKey: MEFCNOHKJMZRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl}piperazine
• 别名: 1-methyl-4-[1-(3-phenoxybenzyl)pyrrolidin-3-yl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9720659
• LogD (pH = 7.4): 1.2539634
• Log P: 3.2288957
• 摩尔折射率: 107.4773 cm^3
• 极化性: 42.243347 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.77
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5