3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 329588
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C21H30ClN3O2/c1-15-17-4-3-5-18(22)21(17)24-19(15)14-25-11-8-16(9-12-25)6-7-20(26)23-10-13-27-2/h3-5,16,24H,6-14H2,1-2H3,(H,23,26)
• InChIKey: PJMLRDRNONQJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.453587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35857093
• LogD (pH = 7.4): 2.126214
• Log P: 3.1269104
• 摩尔折射率: 110.7311 cm^3
• 极化性: 43.9706 Å^3
• 极化表面积: 57.36 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: 3.53
• LOG S: -4.45
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7