1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 521989
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(24)15-25-18-5-3-2-4-6-18/h2-6,16-17,23H,7-15H2,1H3/t16-,17-/m1/s1
• InChIKey: OPAFDKCLJXSHDD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(phenoxyacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.388469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0578997
• LogD (pH = 7.4): -1.3090692
• Log P: -0.16466717
• 摩尔折射率: 98.1423 cm^3
• 极化性: 38.369907 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.5
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6