2,2-dimethyl-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 373846
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)C(C)(C)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O/c1-20(2,3)19(24)23-12-8-18(15-23)17-6-10-22(11-7-17)14-16-5-4-9-21-13-16/h4-5,9,13,17-18H,6-8,10-12,14-15H2,1-3H3
• InChIKey: WQVLWTRLKYFFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 3-({4-[1-(2,2-dimethylpropanoyl)-3-pyrrolidinyl]-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): -0.49347132
• LogD (pH = 7.4): 1.2355597
• Log P: 2.4688628
• 摩尔折射率: 98.1045 cm^3
• 极化性: 38.334297 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4