{5-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 603965
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N(C(C1CCN(Cc2oc(cc2)CO)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc(o1)CO)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H37N3O3/c1-33-17-16-31(20-24-8-5-13-29-19-24)28(18-23-6-3-2-4-7-23)25-11-14-30(15-12-25)21-26-9-10-27(22-32)34-26/h2-10,13,19,25,28,32H,11-12,14-18,20-22H2,1H3
• InChIKey: DKNLVUQEHMXAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]furan-2-yl}methanol
• 别名: {5-[(4-{1-[(2-methoxyethyl)(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.7260475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0717397
• LogD (pH = 7.4): -0.103786826
• Log P: 3.147674
• 摩尔折射率: 136.4911 cm^3
• 极化性: 52.978664 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.01
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 11