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

• ChemBase编号: 553983
• 分子式: C23H33N7O
• 平均质量: 423.55442
• 单一同位素质量: 423.27465871
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1[nH]c2c(c1C)cccc2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C23H33N7O/c1-17-10-13-29(14-11-17)16-22-25-26-27-30(22)12-6-9-23(31)28(3)15-21-18(2)19-7-4-5-8-20(19)24-21/h4-5,7-8,17,24H,6,9-16H2,1-3H3
• InChIKey: BBMFCFWTIGMMSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9694844
• LogD (pH = 7.4): 2.2803526
• Log P: 2.4053845
• 摩尔折射率: 135.8673 cm^3
• 极化性: 47.895496 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.59
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 8