1-(furan-2-ylmethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 669642
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(C(=O)NCCCN2CCOCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCN1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c22-18(19-6-3-8-20-9-12-23-13-10-20)16-4-1-7-21(14-16)15-17-5-2-11-24-17/h2,5,11,16H,1,3-4,6-10,12-15H2,(H,19,22)
• InChIKey: NKQUMCUEGPRENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.50185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9774506
• LogD (pH = 7.4): -0.87709224
• Log P: 0.4807446
• 摩尔折射率: 93.8974 cm^3
• 极化性: 36.47548 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.15
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7