N-[4-(furan-2-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 377695
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(C1CN(CCN2CCOCC2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCN1CCOCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H29N3O3/c26-22(23-20-7-5-18(6-8-20)21-4-2-14-28-21)19-3-1-9-25(17-19)11-10-24-12-15-27-16-13-24/h2,4-8,14,19H,1,3,9-13,15-17H2,(H,23,26)
• InChIKey: VDICDXYKIGSEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(2-morpholin-4-ylethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.626741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9328393
• LogD (pH = 7.4): 0.57946384
• Log P: 2.3611054
• 摩尔折射率: 111.114 cm^3
• 极化性: 43.731655 Å^3
• 极化表面积: 57.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 57.95 Å^2