N-{[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 447778
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21(20-11-5-9-18-8-1-2-10-19(18)20)23-15-17-7-6-14-25(16-17)22(27)24-12-3-4-13-24/h1-2,5,8-11,17H,3-4,6-7,12-16H2,(H,23,26)
• InChIKey: MIZPIIMKGWOLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3125002
• LogD (pH = 7.4): 2.312501
• Log P: 2.312501
• 摩尔折射率: 106.9359 cm^3
• 极化性: 41.81762 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3