1-[3-(2-methylphenyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 555763
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n(nnn1)CCC(=O)N1CC(c2c(C)cccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c1-17-5-2-3-7-19(17)18-6-4-9-26(15-18)21(28)8-10-27-20(22-23-24-27)16-25-11-13-29-14-12-25/h2-3,5,7,18H,4,6,8-16H2,1H3
• InChIKey: DLSRQGLTGMQTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(2-methylphenyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[3-(2-methylphenyl)-1-piperidinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3151015
• LogD (pH = 7.4): 1.3660545
• Log P: 1.3667444
• 摩尔折射率: 124.6282 cm^3
• 极化性: 42.671673 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: 1.69
• LOG S: -1.74
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6