N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 526072
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(C1CCN(CC1)C)NCCCOc1cc(CN(C2CCCCC2)C)ccc1
• Canonical SMILES: CN1CCC(CC1)C(=O)NCCCOc1cccc(c1)CN(C1CCCCC1)C
• InChI: InChI=1S/C24H39N3O2/c1-26-15-12-21(13-16-26)24(28)25-14-7-17-29-23-11-6-8-20(18-23)19-27(2)22-9-4-3-5-10-22/h6,8,11,18,21-22H,3-5,7,9-10,12-17,19H2,1-2H3,(H,25,28)
• InChIKey: BTGWMXFLIAJRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-1-methylpiperidine-4-carboxamide
• 别名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.661759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4613736
• LogD (pH = 7.4): -0.72395074
• Log P: 3.1246903
• 摩尔折射率: 120.0634 cm^3
• 极化性: 46.96478 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9