{5-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 439737
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H27N3O2/c1-21(12-9-16-5-2-3-10-20-16)17-6-4-11-22(13-17)14-18-7-8-19(15-23)24-18/h2-3,5,7-8,10,17,23H,4,6,9,11-15H2,1H3
• InChIKey: NJCZOKFORCVVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]furan-2-yl}methanol
• 别名: {5-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.726025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.976834
• LogD (pH = 7.4): -0.3974037
• Log P: 1.437035
• 摩尔折射率: 95.5482 cm^3
• 极化性: 37.162495 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.62
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7