3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 821238
• 分子式: C25H41N3OS
• 平均质量: 431.67754
• 单一同位素质量: 431.29703395
• SMILES: s1c(ccc1CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1)C1CCCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(s1)C1CCCC1)C
• InChI: InChI=1S/C25H41N3OS/c1-26-16-13-22(14-17-26)27(2)25(29)12-9-20-6-5-15-28(18-20)19-23-10-11-24(30-23)21-7-3-4-8-21/h10-11,20-22H,3-9,12-19H2,1-2H3
• InChIKey: MQQVIKINQFBGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(5-cyclopentyl-2-thienyl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0576363
• LogD (pH = 7.4): 1.259221
• Log P: 4.0818343
• 摩尔折射率: 127.49 cm^3
• 极化性: 49.64814 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7