N-[(1-methylpiperidin-2-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 567079
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1N(C)CCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC1CCCCN1C
• InChI: InChI=1S/C20H29N3O/c1-13-8-9-14(2)20-19(13)17(15(3)22-20)11-18(24)21-12-16-7-5-6-10-23(16)4/h8-9,16,22H,5-7,10-12H2,1-4H3,(H,21,24)
• InChIKey: PRHHSQAXYFPQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-2-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-2-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1-methyl-2-piperidinyl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.131744
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.44014856
• LogD (pH = 7.4): 2.1978116
• Log P: 3.2816713
• 摩尔折射率: 100.2344 cm^3
• 极化性: 39.440784 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.02
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4