3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 595126
• 分子式: C22H29ClN2O2S
• 平均质量: 420.99586
• 单一同位素质量: 420.16382686
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C22H29ClN2O2S/c23-22-18-5-1-2-6-19(18)28-20(22)15-25-11-9-16(10-12-25)7-8-21(26)24-14-17-4-3-13-27-17/h1-2,5-6,16-17H,3-4,7-15H2,(H,24,26)
• InChIKey: INADGQDVSJTTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(3-chloro-1-benzothien-2-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.361564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0573362
• LogD (pH = 7.4): 2.7683866
• Log P: 4.0687547
• 摩尔折射率: 115.0613 cm^3
• 极化性: 46.132324 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.55
• LOG S: -4.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7