3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 665097
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C18H32N4O2/c1-5-9-22-14(2)16(11-19-22)13-21-10-8-17(20(3)4)15(12-21)6-7-18(23)24/h11,15,17H,5-10,12-13H2,1-4H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: LHRRMYHIRZWGAM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8663876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7207315
• LogD (pH = 7.4): -1.3713341
• Log P: -1.2538501
• 摩尔折射率: 108.6613 cm^3
• 极化性: 37.432648 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8