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

• ChemBase编号: 414543
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H29N7O2/c1-16-6-10-26(11-7-16)14-19-23-24-25-28(19)15-20(29)27-9-3-5-18(13-27)21(30)17-4-2-8-22-12-17/h2,4,8,12,16,18H,3,5-7,9-11,13-15H2,1H3
• InChIKey: RHKDDXFHKYAGGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.847608
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.03043468
• LogD (pH = 7.4): 0.37998646
• Log P: 0.3886377
• 摩尔折射率: 125.6832 cm^3
• 极化性: 43.07275 Å^3
• 极化表面积: 97.11 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: 8
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.26
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6