N-(oxolan-2-ylmethyl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 331157
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCc2cnccc2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H31N3O3/c25-20(23-16-19-4-2-14-27-19)7-5-17-9-12-24(13-10-17)21(26)8-6-18-3-1-11-22-15-18/h1,3,11,15,17,19H,2,4-10,12-14,16H2,(H,23,25)
• InChIKey: SPORNRPFMJUVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[3-(3-pyridinyl)propanoyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.718669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9279913
• LogD (pH = 7.4): 1.0185809
• Log P: 1.0199032
• 摩尔折射率: 103.9569 cm^3
• 极化性: 40.552467 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8