1-(furan-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 352065
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)NCCN2Cc3c(CC2)cccc3)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O2/c26-22(20-7-3-11-25(16-20)17-21-8-4-14-27-21)23-10-13-24-12-9-18-5-1-2-6-19(18)15-24/h1-2,4-6,8,14,20H,3,7,9-13,15-17H2,(H,23,26)
• InChIKey: ITXMSCXQRCIRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.526041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6696672
• LogD (pH = 7.4): 0.7528726
• Log P: 2.403647
• 摩尔折射率: 107.8797 cm^3
• 极化性: 41.607388 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6