N-[3-(1H-indazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 577117
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C22H31N5O3/c28-21-7-6-19(17-26(21)11-10-25-12-14-30-15-13-25)22(29)23-8-3-9-27-20-5-2-1-4-18(20)16-24-27/h1-2,4-5,16,19H,3,6-15,17H2,(H,23,29)
• InChIKey: NDJRRLSYGMYPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.706284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88728523
• LogD (pH = 7.4): -0.04206454
• Log P: -0.007416522
• 摩尔折射率: 125.8395 cm^3
• 极化性: 45.43988 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8