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

• ChemBase编号: 365547
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCN(CCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCCN(CC1)C
• InChI: InChI=1S/C23H39N3O2/c1-24-12-7-13-26(15-14-24)17-20-8-6-11-23(16-20)28-19-22(27)18-25(2)21-9-4-3-5-10-21/h6,8,11,16,21-22,27H,3-5,7,9-10,12-15,17-19H2,1-2H3
• InChIKey: PUHCWSFNGKMXRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0144124
• LogD (pH = 7.4): -1.3459549
• Log P: 2.8516307
• 摩尔折射率: 116.9752 cm^3
• 极化性: 46.067356 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: 3.61
• LOG S: -1.4
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8