3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-ol

• ChemBase编号: 545532
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C19H31N3O3/c1-20(2)14-19(24)8-4-9-22(15-19)18(23)16-6-10-21(11-7-16)13-17-5-3-12-25-17/h3,5,12,16,24H,4,6-11,13-15H2,1-2H3
• InChIKey: SZNDGKVKIZKAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.12

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.023272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4599447
• LogD (pH = 7.4): -2.0891871
• Log P: 0.40628514
• 摩尔折射率: 98.4013 cm^3
• 极化性: 38.242447 Å^3
• 极化表面积: 60.16 Å^2