1-(furan-2-ylmethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 758283
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)C1CCN(CC1)Cc1ccco1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-16-6-9-22-19(13-16)14-17(2)23(3)21(25)18-7-10-24(11-8-18)15-20-5-4-12-26-20/h4-6,9,12-13,17-18H,7-8,10-11,14-15H2,1-3H3
• InChIKey: SMVXJNOCQCYLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42276025
• LogD (pH = 7.4): 1.5450786
• Log P: 2.443691
• 摩尔折射率: 103.082 cm^3
• 极化性: 39.90995 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: 1.95
• LOG S: -2.16
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6