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

• ChemBase编号: 639581
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O/c28-23(26-12-1-2-13-26)8-7-20-6-4-14-27(19-20)22-9-15-25(16-10-22)18-21-5-3-11-24-17-21/h3,5,11,17,20,22H,1-2,4,6-10,12-16,18-19H2
• InChIKey: QPGLYEZPOUPLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1'-(3-pyridinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0268688
• LogD (pH = 7.4): -1.1014553
• Log P: 1.5542178
• 摩尔折射率: 114.5325 cm^3
• 极化性: 44.658257 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.73
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6