N-methyl-N-(2-phenylethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 431338
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C23H28N6O/c1-27(15-13-19-6-3-2-4-7-19)22-8-5-14-28(17-22)23(30)21-11-9-20(10-12-21)16-29-18-24-25-26-29/h2-4,6-7,9-12,18,22H,5,8,13-17H2,1H3
• InChIKey: FRMANVAKSKGRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31596395
• LogD (pH = 7.4): 1.2886612
• Log P: 2.8725207
• 摩尔折射率: 131.6169 cm^3
• 极化性: 44.62325 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7