2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 585014
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H26N4/c1-12-3-2-4-17-18(12)22-19(21-17)13-5-7-23(8-6-13)11-16-14-9-20-10-15(14)16/h2-4,13-16,20H,5-11H2,1H3,(H,21,22)/t14-,15+,16+
• InChIKey: JYQLYFWSOQTODR-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.875411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.3795834
• LogD (pH = 7.4): -3.4987645
• Log P: 1.7545635
• 摩尔折射率: 93.0901 cm^3
• 极化性: 37.50324 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.45
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3