4-[3-(4-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 728122
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(N1CCC(CC1)N(CCN(C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(CCN(C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C22H37N3O2/c1-22(2,27)12-9-18-7-6-8-19(17-18)21(26)25-13-10-20(11-14-25)24(5)16-15-23(3)4/h6-8,17,20,27H,9-16H2,1-5H3
• InChIKey: WCLYSXXGMNASHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(4-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-[3-({4-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7958549
• LogD (pH = 7.4): -0.3264107
• Log P: 1.9797207
• 摩尔折射率: 113.6289 cm^3
• 极化性: 43.654865 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8