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

• ChemBase编号: 781725
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H26N4/c1-22-18-5-3-2-4-17(18)21-19(22)13-6-8-23(9-7-13)12-16-14-10-20-11-15(14)16/h2-5,13-16,20H,6-12H2,1H3/t14-,15+,16+
• InChIKey: WNCUHTDMMPANSN-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}-1-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}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-piperidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 极化性: 37.500145 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.397172
• LogD (pH = 7.4): -3.692849
• Log P: 1.574312
• 摩尔折射率: 92.9456 cm^3

Provided by Chembridge

• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.46