3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 615610
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sccc3)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cccs1
• InChI: InChI=1S/C18H29N3O2S/c1-19-8-10-21(11-9-19)17-6-7-20(14-16-3-2-12-24-16)13-15(17)4-5-18(22)23/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: CKMAXQNIJOCYJV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(2-thienylmethyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.4797893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.328133
• LogD (pH = 7.4): -1.5565128
• Log P: -1.0931845
• 摩尔折射率: 98.2756 cm^3
• 极化性: 38.395473 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 0.88
• LOG S: -4.58
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6