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

• ChemBase编号: 317367
• 分子式: C24H37N7O
• 平均质量: 439.59688
• 单一同位素质量: 439.30595884
• SMILES: c1(n(nnn1)CCCC(=O)NCC1CN(Cc2ccccc2)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H37N7O/c1-20-9-13-29(14-10-20)19-23-26-27-28-31(23)12-5-8-24(32)25-16-22-11-15-30(18-22)17-21-6-3-2-4-7-21/h2-4,6-7,20,22H,5,8-19H2,1H3,(H,25,32)
• InChIKey: NZMCFWBCMQFKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9545789
• LogD (pH = 7.4): -0.10520912
• Log P: 1.7339189
• 摩尔折射率: 140.5347 cm^3
• 极化性: 49.093243 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.29
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 10