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

• ChemBase编号: 474090
• 分子式: C21H39N7O
• 平均质量: 405.58066
• 单一同位素质量: 405.3216089
• SMILES: c1(n(nnn1)CCCC(=O)N(CCN(C)C)C1CCCC1)CN1CCC(CC1)C
• Canonical SMILES: CN(CCN(C(=O)CCCn1nnnc1CN1CCC(CC1)C)C1CCCC1)C
• InChI: InChI=1S/C21H39N7O/c1-18-10-13-26(14-11-18)17-20-22-23-24-28(20)12-6-9-21(29)27(16-15-25(2)3)19-7-4-5-8-19/h18-19H,4-17H2,1-3H3
• InChIKey: PUBKHCKZXPSZPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7681308
• LogD (pH = 7.4): 0.29812032
• Log P: 1.5220733
• 摩尔折射率: 129.6818 cm^3
• 极化性: 45.029606 Å^3
• 极化表面积: 70.39 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: 0
• Log P: 3.01
• LOG S: -1.06
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 9