1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 789746
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCn1cnnn1
• InChI: InChI=1S/C20H21N5O2/c26-19(9-11-25-14-21-22-23-25)24-10-3-6-18(13-24)20(27)17-8-7-15-4-1-2-5-16(15)12-17/h1-2,4-5,7-8,12,14,18H,3,6,9-11,13H2
• InChIKey: ZWKZVFUKDCTSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-naphthyl{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.318533
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.680851
• LogD (pH = 7.4): 1.6808512
• Log P: 1.6808512
• 摩尔折射率: 114.4294 cm^3
• 极化性: 39.59292 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.69
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5