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

• ChemBase编号: 400095
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)Cc2ccncc2)CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CC(C)(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H33N3O/c1-21(2,3)16-23-11-6-19(15-23)18-7-12-24(13-8-18)20(25)14-17-4-9-22-10-5-17/h4-5,9-10,18-19H,6-8,11-16H2,1-3H3
• InChIKey: SXOGZVADADMZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethanone
• 别名: 4-(2-{4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2029437
• LogD (pH = 7.4): -0.6390558
• Log P: 2.401497
• 摩尔折射率: 102.6537 cm^3
• 极化性: 40.17921 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: 4.1
• LOG S: -3.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5