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

• ChemBase编号: 368952
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(c2cc(CNC(=O)C3CCN(Cc4occc4)CC3)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c26-22(19-8-12-24(13-9-19)17-21-7-4-14-27-21)23-16-18-5-3-6-20(15-18)25-10-1-2-11-25/h3-7,14-15,19H,1-2,8-13,16-17H2,(H,23,26)
• InChIKey: JVSVLYRAZCOXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12175057
• LogD (pH = 7.4): 1.7412138
• Log P: 2.7030478
• 摩尔折射率: 108.6746 cm^3
• 极化性: 41.296074 Å^3
• 极化表面积: 48.72 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6