1-(furan-2-ylmethyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 352080
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1CCCN(C1)Cc1ccco1)C1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-22-12-8-19(9-13-22)24(11-5-14-26-2)21(25)18-6-3-10-23(16-18)17-20-7-4-15-27-20/h4,7,15,18-19H,3,5-6,8-14,16-17H2,1-2H3
• InChIKey: GVFSHFGUZHAOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -4.8431153
• LogD (pH = 7.4): -1.336247
• Log P: 0.88410723
• 摩尔折射率: 108.1951 cm^3
• 极化性: 41.99376 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.95
• LOG S: -3.61
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5