3-[(4-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 636759
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(oc(c(c1)C)C)CN1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N3O/c1-17-12-22(26-18(17)2)16-25-11-7-21(15-25)20-5-9-24(10-6-20)14-19-4-3-8-23-13-19/h3-4,8,12-13,20-21H,5-7,9-11,14-16H2,1-2H3
• InChIKey: SBLLJCPKJDYQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[(4-{1-[(4,5-dimethyl-2-furyl)methyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1795714
• LogD (pH = 7.4): -0.14457619
• Log P: 2.9401343
• 摩尔折射率: 107.3253 cm^3
• 极化性: 41.2778 Å^3
• 极化表面积: 32.51 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: 3.6
• LOG S: -3.15
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5