2-methyl-6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase编号: 777252
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-17-4-2-6-21(24-17)22(27)26-13-9-20(16-26)19-7-11-25(12-8-19)15-18-5-3-10-23-14-18/h2-6,10,14,19-20H,7-9,11-13,15-16H2,1H3
• InChIKey: MMXZIUSRSCNHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1393722
• LogD (pH = 7.4): 0.5897446
• Log P: 1.8230487
• 摩尔折射率: 107.1352 cm^3
• 极化性: 41.21247 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: 1.51
• LOG S: -3.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4