1-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 579749
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCCN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCCN1CCCC1
• InChI: InChI=1S/C23H39N3O3/c1-28-22-9-8-20(17-24-10-7-15-25-11-5-6-12-25)16-23(22)29-19-21(27)18-26-13-3-2-4-14-26/h8-9,16,21,24,27H,2-7,10-15,17-19H2,1H3
• InChIKey: MWCOKAQAOPPSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[3-(1-pyrrolidinyl)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.8421955
• LogD (pH = 7.4): -2.7111454
• Log P: 1.9393295
• 摩尔折射率: 118.7815 cm^3
• 极化性: 46.72987 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -1.71
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11