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

• ChemBase编号: 409443
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1n(cc(c1)CCN(Cc1ccc(OCC(CN2CCCCC2)O)cc1)C)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H34N4O2/c1-24(13-10-20-14-23-25(2)16-20)15-19-6-8-22(9-7-19)28-18-21(27)17-26-11-4-3-5-12-26/h6-9,14,16,21,27H,3-5,10-13,15,17-18H2,1-2H3
• InChIKey: GNWKEKZVSAZRPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9093192
• LogD (pH = 7.4): -0.6946636
• Log P: 2.4366415
• 摩尔折射率: 125.4585 cm^3
• 极化性: 44.13085 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: 2.35
• LOG S: -2.77
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10