1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 769509
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(NCC1CN(CC1)CCOC)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H31N3O3/c1-24-12-10-22-7-4-16(14-22)13-20-19(23)17-5-8-21(9-6-17)15-18-3-2-11-25-18/h2-3,11,16-17H,4-10,12-15H2,1H3,(H,20,23)
• InChIKey: SOOSVCCXYMKVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.559886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4013863
• LogD (pH = 7.4): -2.0121598
• Log P: 0.50215274
• 摩尔折射率: 98.7052 cm^3
• 极化性: 38.314266 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.32
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8