4-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 573755
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-23(21-10-16-26(28)17-11-21)25-15-9-22(18-25)20-7-13-24(14-8-20)12-6-19-4-2-1-3-5-19/h1-5,10-11,16-17,20,22H,6-9,12-15,18H2
• InChIKey: ZLCZRSICPYBNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 4-({3-[1-(2-phenylethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridine 1-oxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8369607
• LogD (pH = 7.4): -0.56376725
• Log P: 1.5520049
• 摩尔折射率: 113.1399 cm^3
• 极化性: 42.566135 Å^3
• 极化表面积: 50.49 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: 1.64
• LOG S: -4.75
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 5