N-(furan-2-ylmethyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 630215
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(N2C(C)CCCC2)C1)c1cc(C(=O)NCc2occc2)ncc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-15-5-2-3-9-24(15)17-13-23(14-17)16-7-8-21-19(11-16)20(25)22-12-18-6-4-10-26-18/h4,6-8,10-11,15,17H,2-3,5,9,12-14H2,1H3,(H,22,25)
• InChIKey: QXXOVEGLTLYGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.342502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48094362
• LogD (pH = 7.4): 1.3079284
• Log P: 2.2823315
• 摩尔折射率: 101.2174 cm^3
• 极化性: 38.34782 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5