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

• ChemBase编号: 841070
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H29N3O2/c26-22(19-8-3-12-24(16-19)17-20-9-5-15-27-20)23-11-14-25-13-4-7-18-6-1-2-10-21(18)25/h1-2,5-6,9-10,15,19H,3-4,7-8,11-14,16-17H2,(H,23,26)
• InChIKey: WHLULWCHBVTMIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.022946982
• LogD (pH = 7.4): 1.8030648
• Log P: 3.0148628
• 摩尔折射率: 108.3666 cm^3
• 极化性: 41.222298 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: 2.72
• LOG S: -4.2
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6