(1s,4s)-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 430393
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H29NO3/c1-15-4-2-6-19(12-15)24-14-16-5-3-11-21(13-16)20(23)17-7-9-18(22)10-8-17/h2,4,6,12,16-18,22H,3,5,7-11,13-14H2,1H3/t16?,17-,18+
• InChIKey: PXNVDIOAKDRMGV-AYHJJNSGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)cyclohexanol

理论计算性质

Provided by Chembridge

• LOG S: -4.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.07

JChem

• 摩尔折射率: 94.8756 cm^3
• 极化性: 37.079224 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8116353
• LogD (pH = 7.4): 2.8116376
• Log P: 2.8116376