N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 458437
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O3/c22-14-15-4-3-10-21(12-15)11-7-19-18(23)17-6-5-16(24-17)13-20-8-1-2-9-20/h5-6,15,22H,1-4,7-14H2,(H,19,23)
• InChIKey: IVBXTBIZRLKYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.88648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4013786
• LogD (pH = 7.4): -0.9306122
• Log P: 0.21386577
• 摩尔折射率: 94.8478 cm^3
• 极化性: 36.19634 Å^3
• 极化表面积: 68.95 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: 2
• Log P: -0.25
• LOG S: -2.74
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 7