(3R,5S)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 341044
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1n(c2c(c1CNC(=O)[C@@H]1C[C@H](C(=O)N3CCOCC3)CNC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O3/c1-2-26-19-6-4-3-5-17(19)18(24-26)14-23-20(27)15-11-16(13-22-12-15)21(28)25-7-9-29-10-8-25/h3-6,15-16,22H,2,7-14H2,1H3,(H,23,27)/t15-,16+/m1/s1
• InChIKey: ZVYZABQNUMABLC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(1-ethylindazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.172118
• LogD (pH = 7.4): -1.6960078
• Log P: -0.13707498
• 摩尔折射率: 120.4863 cm^3
• 极化性: 43.517895 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5