2-methyl-4-{3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 615858
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H30N2O3/c1-23(2,27)11-10-18-6-3-8-20(14-18)22(26)25-13-5-9-21(16-25)28-17-19-7-4-12-24-15-19/h3-4,6-8,12,14-15,21,27H,5,9-11,13,16-17H2,1-2H3
• InChIKey: XDTXCWGWWUFEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• 摩尔折射率: 110.8691 cm^3
• 极化性: 42.611065 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7995112
• LogD (pH = 7.4): 2.8588345
• Log P: 2.8596597

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.94