N-[1-(2-phenylethyl)piperidin-3-yl]-2-(phenylformamido)acetamide

• ChemBase编号: 835316
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NCC(=O)NC1CN(CCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21(16-23-22(27)19-10-5-2-6-11-19)24-20-12-7-14-25(17-20)15-13-18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-17H2,(H,23,27)(H,24,26)
• InChIKey: QMQMEBPFWNJPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(phenylformamido)acetamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(phenylformamido)acetamide
• 别名: N-(2-oxo-2-{[1-(2-phenylethyl)-3-piperidinyl]amino}ethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.8240595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38971305
• LogD (pH = 7.4): 1.3699679
• Log P: 2.4396224
• 摩尔折射率: 107.4345 cm^3
• 极化性: 41.260555 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7