N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 750713
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(n(nnn1)CCCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H30N6O3/c1-16-8-11-26(12-9-16)14-20-23-24-25-27(20)10-4-7-21(28)22-13-17-15-29-18-5-2-3-6-19(18)30-17/h2-3,5-6,16-17H,4,7-15H2,1H3,(H,22,28)
• InChIKey: VVPAYSPRJAPNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.011505
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13622886
• LogD (pH = 7.4): 1.1746393
• Log P: 1.2996713
• 摩尔折射率: 125.0694 cm^3
• 极化性: 43.431496 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.47
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8