3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 690969
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: s1c(ccc1CN1CCC(CCC(=O)N2CCOCC2)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C22H34N2O2S/c25-22(24-13-15-26-16-14-24)8-5-18-9-11-23(12-10-18)17-20-6-7-21(27-20)19-3-1-2-4-19/h6-7,18-19H,1-5,8-17H2
• InChIKey: XXUYJYITNFIHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45765758
• LogD (pH = 7.4): 1.9286476
• Log P: 3.7585738
• 摩尔折射率: 111.1904 cm^3
• 极化性: 43.286156 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6