(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 367638
• 分子式: C24H35NO2
• 平均质量: 369.5402
• 单一同位素质量: 369.26677937
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35NO2/c1-23(2)20-8-7-19(22(23)14-20)16-25-11-9-24(17-26,10-12-25)15-18-5-4-6-21(13-18)27-3/h4-7,13,20,22,26H,8-12,14-17H2,1-3H3/t20-,22-/m0/s1
• InChIKey: LGNHQCPGFAVBQG-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42181748
• LogD (pH = 7.4): 1.7067829
• Log P: 3.8069994
• 摩尔折射率: 112.3234 cm^3
• 极化性: 43.817703 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -3.72
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5