1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 843580
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C22H32N6O2/c1-17-9-12-26(13-10-17)15-21-23-24-25-28(21)16-22(29)27-11-4-3-8-20(27)18-6-5-7-19(14-18)30-2/h5-7,14,17,20H,3-4,8-13,15-16H2,1-2H3
• InChIKey: KQTDHSILKAMCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 2-(3-methoxyphenyl)-1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1505677
• LogD (pH = 7.4): 2.0587106
• Log P: 2.099988
• 摩尔折射率: 128.6831 cm^3
• 极化性: 44.56686 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.8
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5