3-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 391157
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C23H36N4O/c1-17-5-7-21-20(15-17)18(2)22(25-21)16-27-12-9-19(10-13-27)6-8-23(28)24-11-14-26(3)4/h5,7,15,19,25H,6,8-14,16H2,1-4H3,(H,24,28)
• InChIKey: SMMSZWNAPOJSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.031761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0686417
• LogD (pH = 7.4): 0.17899927
• Log P: 3.1019073
• 摩尔折射率: 117.9431 cm^3
• 极化性: 46.581314 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.61
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 7