1-[4-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 488008
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H38N4O2/c1-19-25(20(2)27(3)26-19)17-29(22-9-10-22)15-21-7-11-24(12-8-21)31-18-23(30)16-28-13-5-4-6-14-28/h7-8,11-12,22-23,30H,4-6,9-10,13-18H2,1-3H3
• InChIKey: HVYHOCJGOTWXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[4-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6009634
• LogD (pH = 7.4): 0.8279608
• Log P: 2.9444761
• 摩尔折射率: 137.6559 cm^3
• 极化性: 48.843994 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.38
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10