1-(furan-2-ylmethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 766421
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CCC(N(C(=O)C1CCN(CC1)Cc1ccco1)C)c1cccnc1
• InChI: InChI=1S/C20H27N3O2/c1-3-19(17-6-4-10-21-14-17)22(2)20(24)16-8-11-23(12-9-16)15-18-7-5-13-25-18/h4-7,10,13-14,16,19H,3,8-9,11-12,15H2,1-2H3
• InChIKey: PIGKYTNLESRRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(1-pyridin-3-ylpropyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60349816
• LogD (pH = 7.4): 1.2379402
• Log P: 2.1343074
• 摩尔折射率: 98.3876 cm^3
• 极化性: 38.143524 Å^3
• 极化表面积: 49.58 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: 1.33
• LOG S: -1.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6