4-[1-(2-phenylethyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 441270
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N1CCC(C2CN(CC2)CCc2ccccc2)CC1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-2-12-22-21(25)24-15-10-19(11-16-24)20-9-14-23(17-20)13-8-18-6-4-3-5-7-18/h2-7,19-20H,1,8-17H2,(H,22,25)
• InChIKey: AKBVQWNPNYXJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.49362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6791218
• LogD (pH = 7.4): 0.05490191
• Log P: 2.7970402
• 摩尔折射率: 104.0501 cm^3
• 极化性: 40.0625 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6