2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 447582
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCCC1)c1cc(N2CC(CN3CCCCC3)CCC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)CN1CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c26-21(24-12-4-5-13-24)19-8-9-22-20(15-19)25-14-6-7-18(17-25)16-23-10-2-1-3-11-23/h8-9,15,18H,1-7,10-14,16-17H2
• InChIKey: GMOICKZZJXHMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[3-(1-piperidinylmethyl)-1-piperidinyl]-4-(1-pyrrolidinylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8997359
• LogD (pH = 7.4): 0.33583272
• Log P: 2.5411944
• 摩尔折射率: 107.3683 cm^3
• 极化性: 40.365208 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4