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

• ChemBase编号: 733430
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(CNC(=O)C(C)C)CC1
• Canonical SMILES: O=C(C(C)C)NCC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H29N3O/c1-14(2)20(24)21-12-16-8-10-23(11-9-16)13-19-15(3)17-6-4-5-7-18(17)22-19/h4-7,14,16,22H,8-13H2,1-3H3,(H,21,24)
• InChIKey: VTAPZOZQBYHYRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060736
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.075559005
• LogD (pH = 7.4): 1.7404863
• Log P: 3.1809742
• 摩尔折射率: 99.4509 cm^3
• 极化性: 39.60348 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5