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

• ChemBase编号: 532419
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCc2cnccc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CCc1cccnc1
• InChI: InChI=1S/C23H30N4O/c28-23(6-5-19-3-1-10-24-15-19)27-14-9-22(18-27)21-7-12-26(13-8-21)17-20-4-2-11-25-16-20/h1-4,10-11,15-16,21-22H,5-9,12-14,17-18H2
• InChIKey: TWWYDWHJIFFNQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3236825
• LogD (pH = 7.4): 0.4959371
• Log P: 1.7305623
• 摩尔折射率: 111.5681 cm^3
• 极化性: 43.34574 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

Provided by Chembridge

• 质子受体: 4
• 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