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

• ChemBase编号: 658416
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(CCCC1OCCC1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H30N2O3/c1-20(10-2-5-17-6-3-13-23-17)19(22)16-8-11-21(12-9-16)15-18-7-4-14-24-18/h4,7,14,16-17H,2-3,5-6,8-13,15H2,1H3
• InChIKey: JBLLFZZKNHYTHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98486906
• LogD (pH = 7.4): 0.78890663
• Log P: 1.6843208
• 摩尔折射率: 94.7538 cm^3
• 极化性: 36.785927 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.66
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7