4-(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine

• ChemBase编号: 851097
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(CCC(CN2CC(c3cc(ncc3)c3ccncc3)CC2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CN1CCC(C1)c1ccnc(c1)c1ccncc1)C
• InChI: InChI=1S/C23H32N4/c1-18(2)27-13-6-19(7-14-27)16-26-12-8-22(17-26)21-5-11-25-23(15-21)20-3-9-24-10-4-20/h3-5,9-11,15,18-19,22H,6-8,12-14,16-17H2,1-2H3
• InChIKey: GJIIKJACSYHEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-{1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.900861
• LogD (pH = 7.4): -1.7797135
• Log P: 2.9532645
• 摩尔折射率: 111.9826 cm^3
• 极化性: 45.033535 Å^3
• 极化表面积: 32.26 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: 3.11
• LOG S: -3.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5