3-{[1-(4-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 493230
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(C1(C)CCNCC1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H27N3O2/c1-19(6-8-21-9-7-19)18(24)22-10-5-15(13-22)11-14-3-2-4-16(12-14)17(20)23/h2-4,12,15,21H,5-11,13H2,1H3,(H2,20,23)
• InChIKey: ADQODDQCVGHKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(4-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(4-methyl-4-piperidinyl)carbonyl]-3-pyrrolidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9484797
• LogD (pH = 7.4): -1.343858
• Log P: 1.2764392
• 摩尔折射率: 94.9789 cm^3
• 极化性: 36.53322 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4