[(3R,4R)-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 430626
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H28N4O2/c1-22-14-21-18-9-15(5-6-19(18)22)20(26)24-11-16(17(12-24)13-25)10-23-7-3-2-4-8-23/h5-6,9,14,16-17,25H,2-4,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: MKZAQSUXDYSQHM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-methyl-1,3-benzodiazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7038069
• LogD (pH = 7.4): -1.1993787
• Log P: 0.6857845
• 摩尔折射率: 102.7498 cm^3
• 极化性: 40.185047 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4