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

• ChemBase编号: 675032
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCc2ccncc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CCc1ccncc1
• InChI: InChI=1S/C23H30N4O/c28-23(4-3-19-5-11-24-12-6-19)27-15-9-22(18-27)21-7-13-26(14-8-21)17-20-2-1-10-25-16-20/h1-2,5-6,10-12,16,21-22H,3-4,7-9,13-15,17-18H2
• InChIKey: BDUISGAGULMHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 3-[(4-{1-[3-(4-pyridinyl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.3483366
• LogD (pH = 7.4): 0.49551833
• Log P: 1.7305623
• 摩尔折射率: 111.5681 cm^3
• 极化性: 43.345585 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 0.89
• LOG S: -2.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4