N-[(5-methylfuran-2-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 690719
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(Cc2ncccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H27N3O2/c1-16-7-9-19(25-16)13-22-20(24)10-8-17-5-4-12-23(14-17)15-18-6-2-3-11-21-18/h2-3,6-7,9,11,17H,4-5,8,10,12-15H2,1H3,(H,22,24)
• InChIKey: HGUPZKAVZXUHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.829208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2455357
• LogD (pH = 7.4): 1.467445
• Log P: 1.9636911
• 摩尔折射率: 98.2747 cm^3
• 极化性: 38.06864 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7