N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 591569
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(Cc1ccc(nc1)Cl)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H26ClN3O/c1-13(2)21-8-6-14(7-9-21)10-17(22)20(3)12-15-4-5-16(18)19-11-15/h4-5,11,13-14H,6-10,12H2,1-3H3
• InChIKey: SHFNMANLJLWMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)-N-methylacetamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-2-(1-isopropyl-4-piperidinyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.13801
• LogD (pH = 7.4): 0.27211946
• Log P: 2.1966965
• 摩尔折射率: 92.0499 cm^3
• 极化性: 35.45821 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: 1.96
• LOG S: -3.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5