4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase编号: 621027
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2ccncc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(19-3-9-22-10-4-19)25-13-7-20(16-25)18-5-11-24(12-6-18)15-17-2-1-8-23-14-17/h1-4,8-10,14,18,20H,5-7,11-13,15-16H2
• InChIKey: AWNPIEQFQSZQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine
• 别名: 3-{[4-(1-isonicotinoyl-3-pyrrolidinyl)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6593738
• LogD (pH = 7.4): 0.07248899
• Log P: 1.3058282
• 摩尔折射率: 102.9157 cm^3
• 极化性: 39.44079 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4