3-(1H-imidazol-1-ylmethyl)-N-[2-(morpholin-4-ylmethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 627486
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(26-8-3-4-18(15-26)14-25-9-7-22-17-25)23-20-6-2-1-5-19(20)16-24-10-12-28-13-11-24/h1-2,5-7,9,17-18H,3-4,8,10-16H2,(H,23,27)
• InChIKey: JDXSSUMAIHXWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-N-[2-(morpholin-4-ylmethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-N-[2-(morpholin-4-ylmethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(1H-imidazol-1-ylmethyl)-N-[2-(morpholin-4-ylmethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.958269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14221033
• LogD (pH = 7.4): 1.3691113
• Log P: 1.4649051
• 摩尔折射率: 111.1 cm^3
• 极化性: 41.9261 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.44
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5