1-[cyclohexyl(methyl)amino]-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 745859
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(C(CN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1)(C)C)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C24H41N3O2/c1-24(2)19-27(14-13-26(24)4)16-20-9-8-12-23(15-20)29-18-22(28)17-25(3)21-10-6-5-7-11-21/h8-9,12,15,21-22,28H,5-7,10-11,13-14,16-19H2,1-4H3
• InChIKey: ZTJLKKLYPQUUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.075037
• LogD (pH = 7.4): -0.32611352
• Log P: 3.4888227
• 摩尔折射率: 121.1668 cm^3
• 极化性: 47.91229 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.91
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8