3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 570357
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H30N4O2/c25-11-3-4-16-14-23(8-7-19(16)24-9-12-26-13-10-24)15-20-21-17-5-1-2-6-18(17)22-20/h1-2,5-6,16,19,25H,3-4,7-15H2,(H,21,22)/t16-,19+/m1/s1
• InChIKey: BGLZNVCJBPTEFH-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1H-benzimidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 11.480823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.362576
• LogD (pH = 7.4): -0.077822074
• Log P: 1.0141551
• 摩尔折射率: 102.9109 cm^3
• 极化性: 41.500126 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.83
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6