4-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 420438
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C21H26N2O3/c24-17-21(11-4-8-18-6-2-1-3-7-18)12-5-13-22(16-21)20(25)19-9-14-23(26)15-10-19/h1-3,6-7,9-10,14-15,24H,4-5,8,11-13,16-17H2
• InChIKey: FMRVBBIHMBFHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: [1-(1-oxidoisonicotinoyl)-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5734832
• LogD (pH = 7.4): 1.5734874
• Log P: 1.5734875
• 摩尔折射率: 102.7696 cm^3
• 极化性: 38.7059 Å^3
• 极化表面积: 67.48 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.81
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 6