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

• ChemBase编号: 721575
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)NCc2cc(N3CCCC3)ccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c26-22(19-7-4-10-24(16-19)17-21-9-5-13-27-21)23-15-18-6-3-8-20(14-18)25-11-1-2-12-25/h3,5-6,8-9,13-14,19H,1-2,4,7,10-12,15-17H2,(H,23,26)
• InChIKey: FXGHBEQJXBDDMU-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-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[3-(1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.414292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18893443
• LogD (pH = 7.4): 1.6275821
• Log P: 2.8589551
• 摩尔折射率: 108.5206 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: 2.23
• LOG S: -3.78
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6