N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 496670
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1nn(cn1)CCC(=O)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)CCn1cnnn1
• InChI: InChI=1S/C21H24N6O2/c28-20(10-12-27-15-23-24-25-27)26-11-4-5-16(14-26)13-22-21(29)19-9-3-7-17-6-1-2-8-18(17)19/h1-3,6-9,15-16H,4-5,10-14H2,(H,22,29)
• InChIKey: ZDACHWLFMALLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0839499
• LogD (pH = 7.4): 1.0839503
• Log P: 1.0839503
• 摩尔折射率: 122.5997 cm^3
• 极化性: 42.37782 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.03
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6