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

• ChemBase编号: 409750
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(n(nnn1)CCCC(=O)NCC1c2c(CCO1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H32N6O2/c1-17-8-12-27(13-9-17)16-21-24-25-26-28(21)11-4-7-22(29)23-15-20-19-6-3-2-5-18(19)10-14-30-20/h2-3,5-6,17,20H,4,7-16H2,1H3,(H,23,29)
• InChIKey: GNXNBEPNFFXOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.292652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2663039
• LogD (pH = 7.4): 1.577172
• Log P: 1.702204
• 摩尔折射率: 128.9887 cm^3
• 极化性: 44.50363 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8