1-(6-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 740019
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C20H31N3O/c1-15(2)13-22-9-6-17(7-10-22)19-8-11-23(14-19)20-5-4-18(12-21-20)16(3)24/h4-5,12,15,17,19H,6-11,13-14H2,1-3H3
• InChIKey: PTTLUKBTJUVVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.075748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59956056
• LogD (pH = 7.4): 0.3993299
• Log P: 3.0054872
• 摩尔折射率: 100.4773 cm^3
• 极化性: 38.321445 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: 3.86
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4