1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 635145
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nn(cn1)CCC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H21N5O2/c25-18-12-23(19(26)8-10-24-13-20-21-22-24)9-7-17(18)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11,13,17-18,25H,7-10,12H2/t17-,18+/m0/s1
• InChIKey: RDNVVYQVNSFEHQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97183317
• LogD (pH = 7.4): 0.9718333
• Log P: 0.97183335
• 摩尔折射率: 110.4545 cm^3
• 极化性: 38.313927 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4