3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid

• ChemBase编号: 765355
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(c2ncc(CN3CCCC3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C22H34N4O3/c27-22(28)6-4-19-17-26(10-7-20(19)25-11-13-29-14-12-25)21-5-3-18(15-23-21)16-24-8-1-2-9-24/h3,5,15,19-20H,1-2,4,6-14,16-17H2,(H,27,28)/t19-,20+/m1/s1
• InChIKey: KTANOHBPMPHGPS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1318545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.210866
• LogD (pH = 7.4): -1.5093939
• Log P: -1.2575119
• 摩尔折射率: 114.5363 cm^3
• 极化性: 43.94784 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.62
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7