[(3S,5R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 674535
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H34N4O/c1-22(2)10-16-7-17(14-24)12-23(11-16)13-18-9-20-19(21-18)8-15-5-3-4-6-15/h9,15-17,24H,3-8,10-14H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: OETQYVPGLWQOQB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.256544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2818754
• LogD (pH = 7.4): -1.2137853
• Log P: 1.3570588
• 摩尔折射率: 99.1221 cm^3
• 极化性: 38.744335 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.52
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7