3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 836031
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-21(2)18-10-11-23(13-16(18)8-9-20(24)25)14-17-12-15-6-4-5-7-19(15)22(17)3/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: NAEDYXXARXHTAR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.65

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.313618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.310773
• LogD (pH = 7.4): -0.7493423
• Log P: -0.5214365
• 摩尔折射率: 101.1963 cm^3
• 极化性: 40.40142 Å^3
• 极化表面积: 48.71 Å^2