N,1-dimethyl-N-{[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 361963
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1n(c2c(c1)cc(C[C@H]1O[C@@H](CN(C3CCN(CC3)C)C)CC1)cc2)C
• Canonical SMILES: CN1CCC(CC1)N(C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cnn2C)C
• InChI: InChI=1S/C21H32N4O/c1-23-10-8-18(9-11-23)24(2)15-20-6-5-19(26-20)13-16-4-7-21-17(12-16)14-22-25(21)3/h4,7,12,14,18-20H,5-6,8-11,13,15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: DCUJIQDXLQNKPN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-{[(2R,5S)-5-[(1-methylindazol-5-yl)methyl]oxolan-2-yl]methyl}piperidin-4-amine
• 别名: N,1-dimethyl-N-({(2R*,5S*)-5-[(1-methyl-1H-indazol-5-yl)methyl]tetrahydrofuran-2-yl}methyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8953345
• LogD (pH = 7.4): -0.4417371
• Log P: 2.155204
• 摩尔折射率: 117.9628 cm^3
• 极化性: 42.58295 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.85
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5