N-[2-(3-phenylpiperidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 536183
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CCC(C(=O)NCCN2CC(c3ccccc3)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-18(2)25-14-10-20(11-15-25)22(26)23-12-16-24-13-6-9-21(17-24)19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H,23,26)
• InChIKey: TWGAJZHQOQJITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.18717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3364775
• LogD (pH = 7.4): -0.2540186
• Log P: 2.821184
• 摩尔折射率: 108.984 cm^3
• 极化性: 42.54363 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6