3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 412602
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H33N5O2/c1-2-27-11-3-4-19(27)15-23-22(28)8-6-17-9-12-26(13-10-17)16-18-5-7-20-21(14-18)25-29-24-20/h5,7,14,17,19H,2-4,6,8-13,15-16H2,1H3,(H,23,28)
• InChIKey: VFJODCBPFQWQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.946065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.955625
• LogD (pH = 7.4): -0.6115046
• Log P: 2.2286966
• 摩尔折射率: 114.9333 cm^3
• 极化性: 45.237495 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.15
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7