N-[2-(morpholin-4-ylmethyl)phenyl]-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 776703
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)c1ccccc1)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C23H29N3O2/c27-23(26-12-10-20(11-13-26)19-6-2-1-3-7-19)24-22-9-5-4-8-21(22)18-25-14-16-28-17-15-25/h1-9,20H,10-18H2,(H,24,27)
• InChIKey: JLVIBYCNFBTDCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5287404
• LogD (pH = 7.4): 3.2914324
• Log P: 3.3188484
• 摩尔折射率: 113.7939 cm^3
• 极化性: 43.274357 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4