N-(oxolan-2-ylmethyl)-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 726694
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(CCC(N2CCC(CC2)CCC(=O)NCC2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-24(25-19-23-7-4-18-29-23)9-8-20-10-14-26(15-11-20)22-12-16-27(17-13-22)21-5-2-1-3-6-21/h1-3,5-6,20,22-23H,4,7-19H2,(H,25,28)
• InChIKey: CJPLLESZFKZSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]propanamide
• 别名: 3-(1'-phenyl-1,4'-bipiperidin-4-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.86289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81576157
• LogD (pH = 7.4): 0.114426315
• Log P: 2.649699
• 摩尔折射率: 118.4693 cm^3
• 极化性: 45.861347 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.89
• LOG S: -4.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7