N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine

• ChemBase编号: 602003
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [nH]1c2c(c(c1)CCNC1CCN(C(=O)C3OCCC3)CC1)cccc2C
• Canonical SMILES: O=C(N1CCC(CC1)NCCc1c[nH]c2c1cccc2C)C1CCCO1
• InChI: InChI=1S/C21H29N3O2/c1-15-4-2-5-18-16(14-23-20(15)18)7-10-22-17-8-11-24(12-9-17)21(25)19-6-3-13-26-19/h2,4-5,14,17,19,22-23H,3,6-13H2,1H3
• InChIKey: FBUYNZXAGBVBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.486994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1028326
• LogD (pH = 7.4): -0.6745814
• Log P: 2.129772
• 摩尔折射率: 103.6507 cm^3
• 极化性: 41.297626 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5