3-phenyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 571379
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)oc(cc1)CN1CCCC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c27-22(10-8-19-6-2-1-3-7-19)20-12-16-26(17-13-20)24(28)23-11-9-21(29-23)18-25-14-4-5-15-25/h1-3,6-7,9,11,20,22,27H,4-5,8,10,12-18H2
• InChIKey: OZKITADRYVGXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 3-phenyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}propan-1-ol
• 别名: 3-phenyl-1-{1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5251939
• LogD (pH = 7.4): 2.2751024
• Log P: 2.8948107
• 摩尔折射率: 115.463 cm^3
• 极化性: 44.17443 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.33
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7