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

• ChemBase编号: 744468
• 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)NC[C@@H]1Oc2c(CC1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H32N6O2/c1-17-10-13-27(14-11-17)16-21-24-25-26-28(21)12-4-7-22(29)23-15-19-9-8-18-5-2-3-6-20(18)30-19/h2-3,5-6,17,19H,4,7-16H2,1H3,(H,23,29)/t19-/m1/s1
• InChIKey: PVWWJVVRXJGKJN-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.253515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67742455
• LogD (pH = 7.4): 1.9882927
• Log P: 2.1133246
• 摩尔折射率: 128.4858 cm^3
• 极化性: 44.495785 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: 3.08
• LOG S: -4.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8