N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 627413
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O/c23-20-10-2-1-8-18(20)16-25-13-7-9-19(17-25)24-21(27)22(11-3-4-12-22)26-14-5-6-15-26/h1-2,8,10,19H,3-7,9,11-17H2,(H,24,27)
• InChIKey: LGHZIUVSHWOJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.887851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0643984
• LogD (pH = 7.4): 1.8814871
• Log P: 3.4249167
• 摩尔折射率: 106.8449 cm^3
• 极化性: 41.514557 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -3.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5