1-(4-{4-[(cyclopent-3-en-1-yl)amino]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one

• ChemBase编号: 390236
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC3CC=CC3)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NC1CC=CC1
• InChI: InChI=1S/C21H29N3O/c1-16-6-11-21(25)24(16)20-9-7-19(8-10-20)23-14-12-18(13-15-23)22-17-4-2-3-5-17/h2-3,7-10,16-18,22H,4-6,11-15H2,1H3
• InChIKey: RNHXCJNFAGRDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(cyclopent-3-en-1-yl)amino]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one
• IUPAC传统名: 1-{4-[4-(cyclopent-3-en-1-ylamino)piperidin-1-yl]phenyl}-5-methylpyrrolidin-2-one
• 别名: 1-{4-[4-(3-cyclopenten-1-ylamino)-1-piperidinyl]phenyl}-5-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77415097
• LogD (pH = 7.4): -0.34869847
• Log P: 2.4631824
• 摩尔折射率: 103.4658 cm^3
• 极化性: 39.39542 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4