N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 835172
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)NCC1CCCN1CC
• InChI: InChI=1S/C22H35N3O4/c1-3-24-12-4-5-18(24)15-23-21(26)9-6-17-10-13-25(14-11-17)22(27)20-8-7-19(29-20)16-28-2/h7-8,17-18H,3-6,9-16H2,1-2H3,(H,23,26)
• InChIKey: SQSSITGODUVPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.515264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0223303
• LogD (pH = 7.4): -0.36240512
• Log P: 1.091294
• 摩尔折射率: 113.0211 cm^3
• 极化性: 43.32835 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.4
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7