3-[(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 545319
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H25N5O4/c25-18(26)4-2-14-12-24(6-5-17(14)23-7-9-28-10-8-23)19(27)13-1-3-15-16(11-13)21-22-20-15/h1,3,11,14,17H,2,4-10,12H2,(H,25,26)(H,20,21,22)/t14-,17+/m1/s1
• InChIKey: IZMIRZICZFNXPN-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8524034
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2340305
• LogD (pH = 7.4): -2.4639118
• Log P: -2.236764
• 摩尔折射率: 102.7393 cm^3
• 极化性: 40.013283 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.1
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 5