N3-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 481612
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)C1CN(C(=O)N)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H23ClN4O2/c1-11-14(15-9-13(19)4-5-16(15)22-11)6-7-21-17(24)12-3-2-8-23(10-12)18(20)25/h4-5,9,12,22H,2-3,6-8,10H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: IQGWGJLGKXDFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.062542
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.644772
• LogD (pH = 7.4): 1.6447722
• Log P: 1.6447722
• 摩尔折射率: 98.2914 cm^3
• 极化性: 38.557613 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 1.1
• LOG S: -2.79
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4