3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 556960
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCC2CCN(Cc3ccncc3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O/c22-18(21-11-1-2-12-21)4-3-16-7-13-20(14-8-16)15-17-5-9-19-10-6-17/h5-6,9-10,16H,1-4,7-8,11-15H2
• InChIKey: ARFCABWBSIXJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): -1.6629549
• LogD (pH = 7.4): 7.493249E-4
• Log P: 1.4494579
• 摩尔折射率: 89.1584 cm^3
• 极化性: 34.646305 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5