[(3R,5R)-1-(1H-indole-6-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 780601
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H27N3O2/c24-14-16-9-15(11-22-7-1-2-8-22)12-23(13-16)20(25)18-4-3-17-5-6-21-19(17)10-18/h3-6,10,15-16,21,24H,1-2,7-9,11-14H2/t15-,16-/m1/s1
• InChIKey: VMYLCYDIYPBMJH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(1H-indole-6-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(1H-indole-6-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(1H-indol-6-ylcarbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.903365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.116248
• LogD (pH = 7.4): -0.8491395
• Log P: 1.2746122
• 摩尔折射率: 100.0291 cm^3
• 极化性: 39.31966 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -3.05
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4